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Chair Numerical Mathematics for High Performance Computing
Publications

Publications

Find publications and preprints authored by people from our working group

Preprints

Nottoli, M., Castrignano, D., Mazzeo, P., Cupellini, L., & Stamm, B. (2026). Making excited state MD faster: extrapolation of transition densities for TD-DFT calculations. https://doi.org/10.26434/chemrxiv-2026-mqwxc

Reihn, M., Bamer, F., & Stamm, B. (2025). Parallel athermal quasistatic deformation stepping of molecular systems. https://arxiv.org/abs/2507.20802
Reihn, M., Bamer, F., & Stamm, B. (2025). Parallel athermal quasistatic deformation stepping of molecular systems (arXiv, Ed.). https://arxiv.org/abs/2507.20802
Zhang, L., Mazzeo, P., Nottoli, M., Cignoni, E., Cupellini, L., & Stamm, B. (2025). A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrix. https://arxiv.org/abs/2503.08400
Savostianov, A., Schaub, M. T., & Stamm, B. (2025). Grassmanian Interpolation of Low-Pass Graph Filters: Theory and Applications. https://arxiv.org/abs/2510.23235
Corso, T. C. (2025). A non-degeneracy theorem for interacting electrons in one dimension. https://arxiv.org/abs/2503.18440
Corso, T. C., Kemlin, G., Melcher, C., & Stamm, B. (2025). Simulation of the magnetic Ginzburg-Landau equation via vortex tracking. https://arxiv.org/abs/2510.26334
Corso, T. C., & Laestadius, A. (2025). A quantitative Hohenberg-Kohn theorem and the unexpected regularity of density functional theory in one spatial dimension. https://arxiv.org/abs/2512.04726
Manucci, M., Stamm, B., & Zeng, Z. (2025). Certified Model Order Reduction for parametric Hermitian eigenproblems. https://arxiv.org/abs/2504.02672
Corso, T. C., Kemlin, G., Melcher, C., & Stamm, B. (2025). Simulation of the magnetic Ginzburg-Landau equation via vortex tracking. https://arxiv.org/abs/2510.26334

Garrigue, L., & Stamm, B. (2025). On reduced basis methods for eigenvalue problems, and on its coupling with perturbation theory. https://arxiv.org/abs/2408.11924
Heid, P., Houston, P., Stamm, B., & Wihler, T. P. (2024). Gradient Flow Finite Element Discretisations with Energy-Based $hp$-Adaptivity for the Gross-Pitaevskii Equation with Angular Momentum Rotation. https://arxiv.org/abs/2412.17680

Publications

2026
1. T. C. Corso, G. Kemlin, C. Melcher, and B. Stamm, “Numerical Simulation of the Gross-Pitaevskii equation via vortex tracking,” Mathematics of Computation, vol. 95, pp. 227–262, 2026, doi: 10.1090/mcom/4071.
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  BibTeX
  @article{corso2025numerical, author = {Corso, Thiago Carvalho and Kemlin, Gaspard and Melcher, Christof and Stamm, Benjamin}, doi = {10.1090/mcom/4071}, journal = {Mathematics of Computation}, pages = {227-262}, title = {Numerical Simulation of the Gross-Pitaevskii equation via vortex tracking}, url = {https://www.ams.org/journals/mcom/2026-95-357/S0025-5718-2025-04071-7/}, volume = 95, year = 2026 }
  Link
  https://www.ams.org/journals/mcom/2026-95-357/S0025-5718-2025-04071-7/
2. T. C. Corso, “A rigorous formulation of density functional theory for spinless fermions in one dimension,” Letters in Mathematical Physics, vol. 116, Art. no. 2, Mar. 2026, doi: 10.1007/s11005-026-02051-1.
  Abstract
  In this paper, we present a completely rigorous formulation of Kohn--Sham density functional theory for spinless fermions living in one-dimensional space. More precisely, we consider Schrödinger operators of the form \$\$\backslashbegin\aligned\ H\_N(v,w) = -\backslashDelta + \backslashsum \_ı\backslashne j\^N w(x\_i,x\_j) + \backslashsum \_\j=1\^N v(x\_i) \backslashquad \backslashhbox \acting on \\backslashbigwedge ^N \backslashtextrmŁ\^2(0,1), \backslashend\aligned\\$\$HN(v,w)=-$\Delta$+∑i≠jNw(xi,xj)+∑j=1Nv(xi)acting on⋀NL2(0,1),where the external and interaction potentials v and w belong to a suitable class of distributions. In this setting, we obtain a complete characterization of the set of pure-state v-representable densities on the interval. Then, we prove a Hohenberg--Kohn theorem that applies to the class of distributional potentials studied here. Lastly, we establish the differentiability of the exchange-correlation functional and therefore the existence of a unique exchange-correlation potential. We then combine these results to provide a rigorous formulation of the Kohn--Sham scheme. In particular, these results show that the Kohn--Sham scheme is rigorously exact in this setting.
  BibTeX
  @article{Corso2026, abstract = {In this paper, we present a completely rigorous formulation of Kohn--Sham density functional theory for spinless fermions living in one-dimensional space. More precisely, we consider Schr{\"o}dinger operators of the form {\$}{\$}{\backslash}begin{\{}aligned{\}} H{\_}N(v,w) = -{\backslash}Delta + {\backslash}sum {\_}{\{}i{\backslash}ne j{\}}^N w(x{\_}i,x{\_}j) + {\backslash}sum {\_}{\{}j=1{\}}^N v(x{\_}i) {\backslash}quad {\backslash}hbox {\{}acting on {\}}{\backslash}bigwedge ^N {\backslash}textrm{\{}L{\}}^2([0,1]), {\backslash}end{\{}aligned{\}}{\$}{\$}HN(v,w)=-$\Delta$+∑i≠jNw(xi,xj)+∑j=1Nv(xi)acting on⋀NL2([0,1]),where the external and interaction potentials v and w belong to a suitable class of distributions. In this setting, we obtain a complete characterization of the set of pure-state v-representable densities on the interval. Then, we prove a Hohenberg--Kohn theorem that applies to the class of distributional potentials studied here. Lastly, we establish the differentiability of the exchange-correlation functional and therefore the existence of a unique exchange-correlation potential. We then combine these results to provide a rigorous formulation of the Kohn--Sham scheme. In particular, these results show that the Kohn--Sham scheme is rigorously exact in this setting.}, author = {Corso, Thiago Carvalho}, day = 03, doi = {10.1007/s11005-026-02051-1}, issn = {1573-0530}, journal = {Letters in Mathematical Physics}, month = {03}, number = 2, pages = 27, title = {A rigorous formulation of density functional theory for spinless fermions in one dimension}, url = {https://doi.org/10.1007/s11005-026-02051-1}, volume = 116, year = 2026 }
  Link
  https://doi.org/10.1007/s11005-026-02051-1
2025
1. Z. Askarpour, M. Nottoli, and B. Stamm, “Grassmann Extrapolation for Accelerating Geometry Optimization,” Journal of Chemical Theory and Computation, vol. 21, Art. no. 4, Feb. 2025, doi: 10.1021/acs.jctc.4c01417.
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  @article{Askarpour_2025, author = {Askarpour, Zahra and Nottoli, Michele and Stamm, Benjamin}, doi = {10.1021/acs.jctc.4c01417}, issn = {1549-9626}, journal = {Journal of Chemical Theory and Computation}, month = {02}, number = 4, pages = {1643–1651}, publisher = {American Chemical Society (ACS)}, title = {Grassmann Extrapolation for Accelerating Geometry Optimization}, url = {http://dx.doi.org/10.1021/acs.jctc.4c01417}, volume = 21, year = 2025 }
  Link
  http://dx.doi.org/10.1021/acs.jctc.4c01417
2. V. Ehrlacher, F. Legoll, B. Stamm, and S. Xiang, “Embedded Corrector Problems for Homogenization in Linear Elasticity,” Multiscale Modeling & Simulation, Sep. 2025, doi: 10.1137/23M1620752.
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  @article{ehrlacher2025embedded, author = {Ehrlacher, Virginie and Legoll, Frédéric and Stamm, Benjamin and Xiang, Shuyang}, day = 30, doi = {10.1137/23M1620752}, journal = {Multiscale Modeling & Simulation}, month = {09}, title = {Embedded Corrector Problems for Homogenization in Linear Elasticity}, url = {https://doi.org/10.1137/23M1620752}, year = 2025 }
  Link
  https://doi.org/10.1137/23M1620752
3. Y. Cheng, E. Cancès, V. Ehrlacher, A. J. Misquitta, and B. Stamm, “Multi-center decomposition of molecular densities: A numerical perspective,” The Journal of Chemical Physics, vol. 162, Art. no. 7, Feb. 2025, doi: 10.1063/5.0245287.
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  @article{Cheng_2025, author = {Cheng, YingXing and Cancès, Eric and Ehrlacher, Virginie and Misquitta, Alston J. and Stamm, Benjamin}, doi = {10.1063/5.0245287}, issn = {1089-7690}, journal = {The Journal of Chemical Physics}, month = {02}, number = 7, publisher = {AIP Publishing}, title = {Multi-center decomposition of molecular densities: A numerical perspective}, url = {http://dx.doi.org/10.1063/5.0245287}, volume = 162, year = 2025 }
  Link
  http://dx.doi.org/10.1063/5.0245287
4. H. Avis, E. B. Lindgren, B. Stamm, E. Besley, and A. J. Stace, “The Accommodation of Excess Charge in Binary Particle Lattices: A Many-Body Electrostatic Study,” The Journal of Physical Chemistry B, Sep. 2025, doi: 10.1021/acs.jpcb.5c04192.
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  @article{avis2025accommodation, author = {Avis, Holly and Lindgren, Eric B. and Stamm, Benjamin and Besley, Elena and Stace, Anthony J.}, day = 25, doi = {10.1021/acs.jpcb.5c04192}, journal = {The Journal of Physical Chemistry B}, month = {09}, title = {The Accommodation of Excess Charge in Binary Particle Lattices: A Many-Body Electrostatic Study}, url = {https://doi.org/10.1021/acs.jpcb.5c04192}, year = 2025 }
  Link
  https://doi.org/10.1021/acs.jpcb.5c04192
5. B. Bachhav et al., “Predicting fracture in disordered network materials using the local intelligent stress threshold indicator,” Communications Physics, Sep. 2025, doi: 10.1038/s42005-025-02315-7.
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  @article{bachhav2025predicting, author = {Bachhav, Bhagyashri and Wu, Zhao and Markert, Bernd and Stamm, Benjamin and Shields, Michael D. and Falk, Michael L. and Bamer, Franz}, day = 18, doi = {10.1038/s42005-025-02315-7}, journal = {Communications Physics}, month = {09}, title = {Predicting fracture in disordered network materials using the local intelligent stress threshold indicator}, url = {https://doi.org/10.1038/s42005-025-02315-7}, year = 2025 }
  Link
  https://doi.org/10.1038/s42005-025-02315-7
6. A. Bordignon, E. Cancès, G. Dusson, G. Kemlin, R. A. L. Reyes, and B. Stamm, “Fully Guaranteed and Computable Error Bounds on the Energy for Periodic Kohn–Sham Equations with Convex Density Functionals,” SIAM Journal on Scientific Computing, Oct. 2025, doi: 10.1137/25M1735676.
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  @article{bordignon2025fully, author = {Bordignon, Andrea and Cancès, Eric and Dusson, Geneviève and Kemlin, Gaspard and Reyes, Rafael Antonio Lainez and Stamm, Benjamin}, day = 31, doi = {10.1137/25M1735676}, journal = {SIAM Journal on Scientific Computing}, month = {10}, title = {Fully Guaranteed and Computable Error Bounds on the Energy for Periodic Kohn–Sham Equations with Convex Density Functionals}, url = {https://doi.org/10.1137/25M1735676}, year = 2025 }
  Link
  https://doi.org/10.1137/25M1735676
7. T. Carvalho Corso, “v-representability and Hohenberg-Kohn theorem for non-interacting Schrödinger operators with distributional potentials on the one-dimensional torus,” Journal of Physics A: Mathematical and Theoretical, Mar. 2025, doi: 10.1088/1751-8121/adc04c.
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  @article{Carvalho_Corso_2025, author = {Carvalho Corso, Thiago}, doi = {10.1088/1751-8121/adc04c}, issn = {1751-8121}, journal = {Journal of Physics A: Mathematical and Theoretical}, month = {03}, publisher = {IOP Publishing}, title = {v-representability and Hohenberg-Kohn theorem for non-interacting Schrödinger operators with distributional potentials on the one-dimensional torus}, url = {http://dx.doi.org/10.1088/1751-8121/adc04c}, year = 2025 }
  Link
  http://dx.doi.org/10.1088/1751-8121/adc04c
8. F. Bamer, Z. Wu, S. Shekh Alshabab, M. Reihn, and B. Stamm, “Geometrical fingerprints of shear transformation zones in network glasses,” Communications Materials, Dec. 2025, doi: 10.1038/s43246-025-01034-4.
  Abstract
  Our understanding of the fracture behavior of oxide glasses is rudimentary at best, since the mechanical behavior is hidden behind complex disordered network structures. Here, we are locally decoding these complex networks, extracting scalar and tensor-based predictors, and quantifying how susceptible local regions are to experiencing mechanically induced rearrangements. Presenting the bond length fluctuation tensor, we find that shear transformation zones in network glasses highly correlate with regions of the highest variance in their bond stretch distributions projected into the direction of macroscopic deformation. Exclusively depending on the local geometry of the initial material state, our indicators are physically informative and can be evaluated directly from images with insignificant computational effort.
  BibTeX
  @article{Bamer2025, abstract = {Our understanding of the fracture behavior of oxide glasses is rudimentary at best, since the mechanical behavior is hidden behind complex disordered network structures. Here, we are locally decoding these complex networks, extracting scalar and tensor-based predictors, and quantifying how susceptible local regions are to experiencing mechanically induced rearrangements. Presenting the bond length fluctuation tensor, we find that shear transformation zones in network glasses highly correlate with regions of the highest variance in their bond stretch distributions projected into the direction of macroscopic deformation. Exclusively depending on the local geometry of the initial material state, our indicators are physically informative and can be evaluated directly from images with insignificant computational effort.}, author = {Bamer, Franz and Wu, Zhao and Shekh Alshabab, Somar and Reihn, Maximilian and Stamm, Benjamin}, day = 24, doi = {10.1038/s43246-025-01034-4}, issn = {2662-4443}, journal = {Communications Materials}, month = {12}, title = {Geometrical fingerprints of shear transformation zones in network glasses}, url = {https://doi.org/10.1038/s43246-025-01034-4}, year = 2025 }
  Link
  https://doi.org/10.1038/s43246-025-01034-4
9. Y. Cheng and B. Stamm, “Approximations of the Iterative Stockholder Analysis scheme using exponential basis functions,” The Journal of Chemical Physics, Jul. 2025, doi: 10.1063/5.0260944.
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  @article{cheng2025approximations, author = {Cheng, YingXing and Stamm, Benjamin}, day = 28, doi = {10.1063/5.0260944}, journal = {The Journal of Chemical Physics}, month = {07}, title = {Approximations of the Iterative Stockholder Analysis scheme using exponential basis functions}, url = {https://doi.org/10.1063/5.0260944}, year = 2025 }
  Link
  https://doi.org/10.1063/5.0260944
10. C. Plateau-Holleville, B. Stamm, V. Nivoliers, M. Maria, and S. Mérillou, “In Search of Empty Spheres: 3D Apollonius Diagrams on GPU,” ACM Transactions on Graphics, Aug. 2025, doi: 10.1145/3730868.
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  @article{plateauholleville2025search, author = {Plateau-Holleville, Cyprien and Stamm, Benjamin and Nivoliers, Vincent and Maria, Maxime and Mérillou, Stéphane}, doi = {10.1145/3730868}, journal = {ACM Transactions on Graphics}, month = {08}, title = {In Search of Empty Spheres: 3D Apollonius Diagrams on GPU}, url = {https://doi.org/10.1145/3730868}, year = 2025 }
  Link
  https://doi.org/10.1145/3730868
11. T. C. Corso, T. Weidl, and Z. Zeng, “Lieb–Thirring inequalities for the shifted Coulomb Hamiltonian,” Journal of Spectral Theory, vol. 15, Art. no. 3, Aug. 2025, doi: 10.4171/JST/574.
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  @article{corso2025104171jst574, author = {Corso, Thiago Carvalho and Weidl, Timo and Zeng, Zhuoyao}, doi = {10.4171/JST/574}, journal = {Journal of Spectral Theory}, month = {08}, number = 3, pages = {1139-1165}, title = {Lieb–Thirring inequalities for the shifted Coulomb Hamiltonian}, url = {https://ems.press/journals/jst/articles/14299047}, volume = 15, year = 2025 }
  Link
  https://ems.press/journals/jst/articles/14299047
12. T. C. Corso and T. Ried, “On a Variational Problem Related to the Cwikel--Lieb--Rozenblum and Lieb--Thirring Inequalities,” Communications in Mathematical Physics, vol. 406, Art. no. 3, Feb. 2025, doi: 10.1007/s00220-024-05216-y.
  Abstract
  We explicitly solve a variational problem related to upper bounds on the optimal constants in the Cwikel--Lieb--Rozenblum (CLR) and Lieb--Thirring (LT) inequalities, which has recently been derived in Hundertmark et al. (Invent Math 231:111--167, 2023. https://doi.org/10.1007/s00222-022-01144-7) and Frank et al. (Eur Math Soc 23(8):2583--2600, 2021. https://doi.org/10.1090/pspum/104/01877). We achieve this through a variational characterization of the \$\$L^1\$\$norm of the Fourier transform of a function and duality, from which we obtain a reformulation in terms of a variant of the Hadamard three lines lemma. By studying Hardy-like spaces of holomorphic functions in a strip in the complex plane, we are able to provide an analytic formula for the minimizers, and use it to get the best possible upper bounds for the optimal constants in the CLR and LT inequalities achievable by the method of Hundertmark et al. (Invent Math 231:111--167, 2023. https://doi.org/10.1007/s00222-022-01144-7) and Frank et al. (Eur Math Soc 23(8):2583--2600, 2021. https://doi.org/10.1090/pspum/104/01877).
  BibTeX
  @article{Corso2025, abstract = {We explicitly solve a variational problem related to upper bounds on the optimal constants in the Cwikel--Lieb--Rozenblum (CLR) and Lieb--Thirring (LT) inequalities, which has recently been derived in Hundertmark et al. (Invent Math 231:111--167, 2023. https://doi.org/10.1007/s00222-022-01144-7) and Frank et al. (Eur Math Soc 23(8):2583--2600, 2021. https://doi.org/10.1090/pspum/104/01877). We achieve this through a variational characterization of the {\$}{\$}L^1{\$}{\$}norm of the Fourier transform of a function and duality, from which we obtain a reformulation in terms of a variant of the Hadamard three lines lemma. By studying Hardy-like spaces of holomorphic functions in a strip in the complex plane, we are able to provide an analytic formula for the minimizers, and use it to get the best possible upper bounds for the optimal constants in the CLR and LT inequalities achievable by the method of Hundertmark et al. (Invent Math 231:111--167, 2023. https://doi.org/10.1007/s00222-022-01144-7) and Frank et al. (Eur Math Soc 23(8):2583--2600, 2021. https://doi.org/10.1090/pspum/104/01877).}, author = {Corso, Thiago Carvalho and Ried, Tobias}, day = 07, doi = {10.1007/s00220-024-05216-y}, issn = {1432-0916}, journal = {Communications in Mathematical Physics}, month = {02}, number = 3, pages = 50, title = {On a Variational Problem Related to the Cwikel--Lieb--Rozenblum and Lieb--Thirring Inequalities}, url = {https://doi.org/10.1007/s00220-024-05216-y}, volume = 406, year = 2025 }
  Link
  https://doi.org/10.1007/s00220-024-05216-y
13. G. Dusson, L. Garrigue, and B. Stamm, “A multipoint perturbation formula for eigenvalue problems,” ESAIM: Mathematical Modelling and Numerical Analysis, Jul. 2025, doi: 10.1051/m2an/2025048.
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  @article{dusson2025multipoint, author = {Dusson, Geneviéve and Garrigue, Louis and Stamm, Benjamin}, doi = {10.1051/m2an/2025048}, journal = {ESAIM: Mathematical Modelling and Numerical Analysis}, month = {07}, title = {A multipoint perturbation formula for eigenvalue problems}, url = {https://doi.org/10.1051/m2an/2025048}, year = 2025 }
  Link
  https://doi.org/10.1051/m2an/2025048
2024
1. M. Bondanza, T. Nottoli, M. Nottoli, L. Cupellini, F. Lipparini, and B. Mennucci, “The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics,” The Journal of Chemical Physics, vol. 160, Art. no. 13, Apr. 2024, doi: 10.1063/5.0198251.
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  @article{Bondanza2024, author = {Bondanza, Mattia and Nottoli, Tommaso and Nottoli, Michele and Cupellini, Lorenzo and Lipparini, Filippo and Mennucci, Benedetta}, doi = {10.1063/5.0198251}, issn = {1089-7690}, journal = {The Journal of Chemical Physics}, month = {04}, number = 13, publisher = {AIP Publishing}, title = {The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics}, url = {http://dx.doi.org/10.1063/5.0198251}, volume = 160, year = 2024 }
  Link
  http://dx.doi.org/10.1063/5.0198251
2. T. Carvalho Corso, M.-S. Dupuy, and G. Friesecke, “The density–density response function in time-dependent density functional theory: Mathematical foundations and pole shifting,” Annales de l’Institut Henri Poincaré C, Analyse non linéaire, May 2024, doi: 10.4171/aihpc/116.
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  @article{Carvalho_Corso_2024, author = {Carvalho Corso, Thiago and Dupuy, Mi-Song and Friesecke, Gero}, doi = {10.4171/aihpc/116}, issn = {1873-1430}, journal = {Annales de l’Institut Henri Poincaré C, Analyse non linéaire}, month = {05}, publisher = {European Mathematical Society - EMS - Publishing House GmbH}, title = {The density–density response function in time-dependent density functional theory: Mathematical foundations and pole shifting}, url = {http://dx.doi.org/10.4171/AIHPC/116}, year = 2024 }
  Link
  http://dx.doi.org/10.4171/AIHPC/116
3. M. Nottoli, M. F. Herbst, A. Mikhalev, A. Jha, F. Lipparini, and B. Stamm, “ddX: Polarizable continuum solvation from small molecules to proteins,” WIREs Computational Molecular Science, vol. 14, Art. no. 4, Jul. 2024, doi: 10.1002/wcms.1726.
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  @article{Nottoli2024, author = {Nottoli, Michele and Herbst, Michael F. and Mikhalev, Aleksandr and Jha, Abhinav and Lipparini, Filippo and Stamm, Benjamin}, doi = {10.1002/wcms.1726}, issn = {1759-0884}, journal = {WIREs Computational Molecular Science}, month = {07}, number = 4, publisher = {Wiley}, title = {ddX: Polarizable continuum solvation from small molecules to proteins}, url = {http://dx.doi.org/10.1002/wcms.1726}, volume = 14, year = 2024 }
  Link
  http://dx.doi.org/10.1002/wcms.1726
4. M. Nottoli, E. Vanich, L. Cupellini, G. Scalmani, C. Pelosi, and F. Lipparini, “Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol,” The Journal of Physical Chemistry Letters, pp. 7992–7999, Jul. 2024, doi: 10.1021/acs.jpclett.4c01550.
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  @article{Nottoli2024, author = {Nottoli, Michele and Vanich, Edoardo and Cupellini, Lorenzo and Scalmani, Giovanni and Pelosi, Chiara and Lipparini, Filippo}, doi = {10.1021/acs.jpclett.4c01550}, issn = {1948-7185}, journal = {The Journal of Physical Chemistry Letters}, month = {07}, pages = {7992–7999}, publisher = {American Chemical Society (ACS)}, title = {Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol}, url = {http://dx.doi.org/10.1021/acs.jpclett.4c01550}, year = 2024 }
  Link
  http://dx.doi.org/10.1021/acs.jpclett.4c01550
5. P. Knobloch, D. Kuzmin, and A. Jha, “Well-balanced convex limiting for finite element discretizations of steady convection-diffusion-reaction equations,” Journal of Computational Physics, vol. 518, p. 113305, 2024, doi: 10.1016/j.jcp.2024.113305.
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  @article{knobloch2024wellbalanced, author = {Knobloch, Petr and Kuzmin, Dmitri and Jha, Abhinav}, doi = {10.1016/j.jcp.2024.113305}, journal = {Journal of Computational Physics}, pages = 113305, title = {Well-balanced convex limiting for finite element discretizations of steady convection-diffusion-reaction equations}, url = {https://www.sciencedirect.com/science/article/pii/S0021999124005539?via%3Dihub}, volume = 518, year = 2024 }
  Link
  https://www.sciencedirect.com/science/article/pii/S0021999124005539?via%3Dihub
6. A. Jha, “Residual-Based a Posteriori Error Estimators for Algebraic Stabilizations,” Applied Mathematics Letters, vol. 157, p. 109192, Jun. 2024, doi: 10.1016/j.aml.2024.109192.
  Abstract
  In this note, we extend the analysis for the residual-based a posteriori error estimators in the energy norm defined for the algebraic flux correction (AFC) schemes (Jha, 2021) to the newly proposed algebraic stabilization schemes (John and Knobloch, 2022; Knobloch, 2023). Numerical simulations on adaptively refined grids are performed in two dimensions showing the higher efficiency of an algebraic stabilization with similar accuracy compared with an AFC scheme
  BibTeX
  @article{jha2024residualbased, abstract = {In this note, we extend the analysis for the residual-based a posteriori error estimators in the energy norm defined for the algebraic flux correction (AFC) schemes (Jha, 2021) to the newly proposed algebraic stabilization schemes (John and Knobloch, 2022; Knobloch, 2023). Numerical simulations on adaptively refined grids are performed in two dimensions showing the higher efficiency of an algebraic stabilization with similar accuracy compared with an AFC scheme}, author = {Jha, Abhinav}, doi = {10.1016/j.aml.2024.109192}, journal = {Applied Mathematics Letters}, month = {06}, pages = 109192, title = {Residual-Based a Posteriori Error Estimators for Algebraic Stabilizations}, url = {https://doi.org/10.1016/j.aml.2024.109192}, volume = 157, year = 2024 }
  Link
  https://doi.org/10.1016/j.aml.2024.109192
7. X. Claeys, M. Hassan, and B. Stamm, “Continuity estimates for Riesz potentials on polygonal boundaries,” Partial Differential Equations and Applications, Jun. 2024, doi: 10.1007/s42985-024-00280-4.
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  BibTeX
  @article{claeys2024continuity, author = {Claeys, Xavier and Hassan, Muhammad and Stamm, Benjamin}, doi = {10.1007/s42985-024-00280-4}, journal = {Partial Differential Equations and Applications}, month = {06}, title = {Continuity estimates for Riesz potentials on polygonal boundaries}, url = {https://doi.org/10.1007/s42985-024-00280-4}, year = 2024 }
  Link
  https://doi.org/10.1007/s42985-024-00280-4
8. L. Theisen and B. Stamm, “A Scalable Two-Level Domain Decomposition Eigensolver for Periodic Schrödinger Eigenstates in Anisotropically Expanding Domains,” SIAM Journal on Scientific Computing, vol. 46, Art. no. 5, Oct. 2024, doi: 10.1137/23m161848x.
  - BibTeX
  - Link
  BibTeX
  @article{Theisen_2024, author = {Theisen, Lambert and Stamm, Benjamin}, doi = {10.1137/23m161848x}, issn = {1095-7197}, journal = {SIAM Journal on Scientific Computing}, month = {10}, number = 5, pages = {A3067–A3093}, publisher = {Society for Industrial & Applied Mathematics (SIAM)}, title = {A Scalable Two-Level Domain Decomposition Eigensolver for Periodic Schrödinger Eigenstates in Anisotropically Expanding Domains}, url = {http://dx.doi.org/10.1137/23M161848X}, volume = 46, year = 2024 }
  Link
  http://dx.doi.org/10.1137/23M161848X
9. Y. Cheng, “Relativistic and electron-correlation effects in static dipole polarizabilities for group 12 elements,” 2024. [Online]. Available: https://arxiv.org/abs/2411.05394
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  BibTeX
  @preprint{cheng2024relativisticelectroncorrelationeffectsstatic, archiveprefix = {arXiv}, author = {Cheng, YingXing}, eprint = {2411.05394}, primaryclass = {physics.atom-ph}, title = {Relativistic and electron-correlation effects in static dipole polarizabilities for group 12 elements}, url = {https://arxiv.org/abs/2411.05394}, year = 2024 }
  Link
  https://arxiv.org/abs/2411.05394
10. E. B. Lindgren, H. Avis, A. Miller, B. Stamm, E. Besley, and A. J. Stace, “The significance of multipole interactions for the stability of regular structures composed from charged particles,” Journal of Colloid and Interface Science, vol. 663, pp. 458–466, Jun. 2024, doi: 10.1016/j.jcis.2024.02.146.
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  BibTeX
  @article{Lindgren_2024, author = {Lindgren, Eric B. and Avis, Holly and Miller, Abigail and Stamm, Benjamin and Besley, Elena and Stace, Anthony J.}, doi = {10.1016/j.jcis.2024.02.146}, issn = {0021-9797}, journal = {Journal of Colloid and Interface Science}, month = {06}, pages = {458–466}, publisher = {Elsevier BV}, title = {The significance of multipole interactions for the stability of regular structures composed from charged particles}, url = {http://dx.doi.org/10.1016/j.jcis.2024.02.146}, volume = 663, year = 2024 }
  Link
  http://dx.doi.org/10.1016/j.jcis.2024.02.146
11. T. C. Corso and G. Friesecke, “Next-order correction to the Dirac exchange energy of the free electron gas in the thermodynamic limit and generalized gradient approximations,” Journal of Mathematical Physics, vol. 65, Art. no. 8, Aug. 2024, doi: 10.1063/5.0152359.
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  BibTeX
  @article{Corso_2024, author = {Corso, Thiago Carvalho and Friesecke, Gero}, doi = {10.1063/5.0152359}, issn = {1089-7658}, journal = {Journal of Mathematical Physics}, month = {08}, number = 8, publisher = {AIP Publishing}, title = {Next-order correction to the Dirac exchange energy of the free electron gas in the thermodynamic limit and generalized gradient approximations}, url = {http://dx.doi.org/10.1063/5.0152359}, volume = 65, year = 2024 }
  Link
  http://dx.doi.org/10.1063/5.0152359
12. Y. Cheng, “Relativistic and electron-correlation effects in static dipole polarizabilities for main-group elements,” Physical Review A, vol. 110, Art. no. 4, Oct. 2024, doi: 10.1103/physreva.110.042805.
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  BibTeX
  @article{Cheng_2024, author = {Cheng, YingXing}, doi = {10.1103/physreva.110.042805}, issn = {2469-9934}, journal = {Physical Review A}, month = {10}, number = 4, publisher = {American Physical Society (APS)}, title = {Relativistic and electron-correlation effects in static dipole polarizabilities for main-group elements}, url = {http://dx.doi.org/10.1103/PhysRevA.110.042805}, volume = 110, year = 2024 }
  Link
  http://dx.doi.org/10.1103/PhysRevA.110.042805
13. T. C. Corso, “A mathematical analysis of the adiabatic Dyson equation from time-dependent density functional theory,” Nonlinearity, vol. 37, Art. no. 6, Apr. 2024, doi: 10.1088/1361-6544/ad3a50.
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  BibTeX
  @article{Corso_2024, author = {Corso, Thiago Carvalho}, doi = {10.1088/1361-6544/ad3a50}, issn = {1361-6544}, journal = {Nonlinearity}, month = {04}, number = 6, pages = 065003, publisher = {IOP Publishing}, title = {A mathematical analysis of the adiabatic Dyson equation from time-dependent density functional theory}, url = {http://dx.doi.org/10.1088/1361-6544/ad3a50}, volume = 37, year = 2024 }
  Link
  http://dx.doi.org/10.1088/1361-6544/ad3a50
2023
1. A. Jha, V. John, and P. Knobloch, “Adaptive Grids in the Context of Algebraic Stabilizations for Convection-Diffusion-Reaction Equations,” SIAM Journal on Scientific Computing, vol. 45, Art. no. 4, Aug. 2023, doi: 10.1137/21m1466360.
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  BibTeX
  @article{Jha_2023, author = {Jha, Abhinav and John, Volker and Knobloch, Petr}, doi = {10.1137/21m1466360}, journal = {{SIAM} Journal on Scientific Computing}, month = {08}, number = 4, pages = {B564--B589}, publisher = {Society for Industrial {\&} Applied Mathematics ({SIAM})}, title = {Adaptive Grids in the Context of Algebraic Stabilizations for Convection-Diffusion-Reaction Equations}, url = {https://doi.org/10.1137%2F21m1466360}, volume = 45, year = 2023 }
  Link
  https://doi.org/10.1137%2F21m1466360
2. F. Bamer, F. Ebrahem, B. Markert, and B. Stamm, “Molecular Mechanics of Disordered Solids,” Archives of computational methods in engineering, vol. 30, Art. no. 3, 2023, doi: 10.1007/s11831-022-09861-1.
  - BibTeX
  BibTeX
  @article{bamer2023molecular, affiliation = {Bamer, F (Corresponding Author), Rhein Westfal TH Aachen, Inst Gen Mech, Eilfschornsteinstr 18, D-52062 Aachen, Germany. Bamer, Franz; Ebrahem, Firaz; Markert, Bernd, Rhein Westfal TH Aachen, Inst Gen Mech, Eilfschornsteinstr 18, D-52062 Aachen, Germany. Stamm, Benjamin, Univ Stuttgart, Inst Appl Anal & Numer Simulat, Pfaffenwaldring 57, D-70569 Stuttgart, Germany.}, author = {Bamer, Franz and Ebrahem, Firaz and Markert, Bernd and Stamm, Benjamin}, doi = {10.1007/s11831-022-09861-1}, issn = {{1134-3060} and {1886-1784}}, journal = {Archives of computational methods in engineering}, language = {eng}, number = 3, pages = {2105-2180}, publisher = {Springer}, research-areas = {Computer Science; Engineering; Mathematics}, title = {Molecular Mechanics of Disordered Solids}, unique-id = {WOS:000920400800003}, volume = 30, year = 2023 }
3. P. Brehmer, M. F. Herbst, S. Wessel, M. Rizzi, and B. Stamm, “Reduced basis surrogates for quantum spin systems based on tensor networks,” Physical Review E, Aug. 2023, doi: 10.1103/PhysRevE.108.025306.
  - BibTeX
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  BibTeX
  @article{brehmer2023reduced, author = {Brehmer, Paul and Herbst, Michael F. and Wessel, Stefan and Rizzi, Matteo and Stamm, Benjamin}, day = 18, doi = {10.1103/PhysRevE.108.025306}, journal = {Physical Review E}, month = {08}, title = {Reduced basis surrogates for quantum spin systems based on tensor networks}, url = {https://doi.org/10.1103/PhysRevE.108.025306}, year = 2023 }
  Link
  https://doi.org/10.1103/PhysRevE.108.025306
4. E. Cancès, M. F. Herbst, G. Kemlin, A. Levitt, and B. Stamm, “Numerical stability and efficiency of response property calculations in density functional theory,” Letters in Mathematical Physics, Feb. 2023, doi: 10.1007/s11005-023-01645-3.
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  BibTeX
  @article{cances2023numerical, author = {Cancès, Eric and Herbst, Michael F. and Kemlin, Gaspard and Levitt, Antoine and Stamm, Benjamin}, doi = {10.1007/s11005-023-01645-3}, journal = {Letters in Mathematical Physics}, month = {02}, title = {Numerical stability and efficiency of response property calculations in density functional theory}, url = {https://doi.org/10.1007/s11005-023-01645-3}, year = 2023 }
  Link
  https://doi.org/10.1007/s11005-023-01645-3
5. G. Dusson, I. M. Sigal, and B. Stamm, “Analysis of the Feshbach-Schur method for the Fourier spectral discretizations of Schrödinger operators,” Mathematics of computation, vol. 92, Art. no. 340, 2023, doi: 10.1090/mcom/3774.
  - BibTeX
  BibTeX
  @article{dusson2023analysis, affiliation = {Dusson, G (Corresponding Author), UNIV BOURGOGNE FRANCHE COMTE, LAB MATH BESANCON, UMR CNRS 6623, 16 ROUTE GRAY, F-25030 Besancon, France. Dusson, Genevieve, UNIV BOURGOGNE FRANCHE COMTE, LAB MATH BESANCON, UMR CNRS 6623, 16 ROUTE GRAY, F-25030 Besancon, France. Sigal, Israel Michael, UNIV TORONTO, BAHEN CTR, DEPT MATH, 40 ST GEORGE ST, Toronto, ON M5S 2E4, Canada. Stamm, Benjamin, UNIV STUTTGART, INST APPL ANAL & NUMER SIMULAT, PFAFFENWALDRING 57, D-70569 Stuttgart, Germany.}, author = {Dusson, Geneviève and Sigal, Israel Michael and Stamm, Benjamin}, doi = {10.1090/mcom/3774}, issn = {{0025-5718} and {1088-6842}}, journal = {Mathematics of computation}, language = {eng}, number = 340, pages = {217-249}, publisher = {American Mathematical Society}, research-areas = {Mathematics}, title = {Analysis of the Feshbach-Schur method for the Fourier spectral discretizations of Schrödinger operators}, unique-id = {WOS:000860258000001}, volume = 92, year = 2023 }
6. E. Cancès, M. F. Herbst, G. Kemlin, A. Levitt, and B. Stamm, “Numerical stability and efficiency of response property calculations in density functional theory,” Letters in Mathematical Physics, vol. 113, Art. no. 1, Feb. 2023, doi: 10.1007/s11005-023-01645-3.
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  @article{cances:hal-03797450, author = {Canc{\`e}s, Eric and Herbst, Michael F. and Kemlin, Gaspard and Levitt, Antoine and Stamm, Benjamin}, doi = {10.1007/s11005-023-01645-3}, hal_id = {hal-03797450}, hal_version = {v2}, journal = {{Letters in Mathematical Physics}}, month = {02}, number = 1, pdf = {https://hal.inria.fr/hal-03797450v2/file/main_paper.pdf}, publisher = {{Springer Verlag}}, title = {{Numerical stability and efficiency of response property calculations in density functional theory}}, url = {https://hal.inria.fr/hal-03797450}, volume = 113, year = 2023 }
  Link
  https://hal.inria.fr/hal-03797450
7. A. Jha, M. Nottoli, A. Mikhalev, C. Quan, and B. Stamm, “Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method,” The Journal of Chemical Physics, Mar. 2023, doi: 10.1063/5.0141025.
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  BibTeX
  @article{jha2023linear, author = {Jha, Abhinav and Nottoli, Michele and Mikhalev, Aleksandr and Quan, Chaoyu and Stamm, Benjamin}, day = 14, doi = {10.1063/5.0141025}, journal = {The Journal of Chemical Physics}, month = {03}, title = {Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method}, url = {https://doi.org/10.1063/5.0141025}, year = 2023 }
  Link
  https://doi.org/10.1063/5.0141025
8. F. Pes, É. Polack, P. Mazzeo, G. Dusson, B. Stamm, and F. Lipparini, “A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born–Oppenheimer Molecular Dynamics,” The Journal of Physical Chemistry Letters, pp. 9720–9726, Oct. 2023, doi: 10.1021/acs.jpclett.3c02098.
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  BibTeX
  @article{Pes_2023, author = {Pes, Federica and Polack, Étienne and Mazzeo, Patrizia and Dusson, Geneviève and Stamm, Benjamin and Lipparini, Filippo}, doi = {10.1021/acs.jpclett.3c02098}, journal = {The Journal of Physical Chemistry Letters}, month = {10}, pages = {9720--9726}, publisher = {American Chemical Society ({ACS})}, title = {A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born{\textendash}Oppenheimer Molecular Dynamics}, url = {https://doi.org/10.1021%2Facs.jpclett.3c02098}, year = 2023 }
  Link
  https://doi.org/10.1021%2Facs.jpclett.3c02098
9. M. Nottoli et al., “QM/AMOEBA description of properties and dynamics of embedded molecules,” WIREs Computational Molecular Science, vol. 13, Art. no. 6, Jun. 2023, doi: 10.1002/wcms.1674.
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  @article{Nottoli2023, author = {Nottoli, Michele and Bondanza, Mattia and Mazzeo, Patrizia and Cupellini, Lorenzo and Curutchet, Carles and Loco, Daniele and Lagardère, Louis and Piquemal, Jean‐Philip and Mennucci, Benedetta and Lipparini, Filippo}, doi = {10.1002/wcms.1674}, issn = {1759-0884}, journal = {WIREs Computational Molecular Science}, month = {06}, number = 6, publisher = {Wiley}, title = {QM/AMOEBA description of properties and dynamics of embedded molecules}, url = {http://dx.doi.org/10.1002/wcms.1674}, volume = 13, year = 2023 }
  Link
  http://dx.doi.org/10.1002/wcms.1674
10. F. Pes, É. Polack, P. Mazzeo, G. Dusson, B. Stamm, and F. Lipparini, “A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born–Oppenheimer Molecular Dynamics,” The Journal of Physical Chemistry Letters, Nov. 2023, doi: 10.1021/acs.jpclett.3c02098.
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  @article{pes2023quasi, author = {Pes, Federica and Polack, Étienne and Mazzeo, Patrizia and Dusson, Geneviève and Stamm, Benjamin and Lipparini, Filippo}, day = 02, doi = {10.1021/acs.jpclett.3c02098}, journal = {The Journal of Physical Chemistry Letters}, month = {11}, title = {A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born–Oppenheimer Molecular Dynamics}, url = {https://doi.org/10.1021/acs.jpclett.3c02098}, year = 2023 }
  Link
  https://doi.org/10.1021/acs.jpclett.3c02098
2022
1. B. Stamm and L. Theisen, “A Quasi-Optimal Factorization Preconditioner for Periodic Schrödinger Eigenstates in Anisotropically Expanding Domains,” SIAM Journal on Numerical Analysis, vol. 60, Art. no. 5, Sep. 2022, doi: 10.1137/21m1456005.
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  @article{Stamm_2022, author = {Stamm, Benjamin and Theisen, Lambert}, doi = {10.1137/21m1456005}, journal = {{SIAM} Journal on Numerical Analysis}, month = {09}, number = 5, pages = {2508--2537}, publisher = {Society for Industrial {\&} Applied Mathematics ({SIAM})}, title = {A Quasi-Optimal Factorization Preconditioner for Periodic Schrödinger Eigenstates in Anisotropically Expanding Domains}, url = {https://doi.org/10.1137%2F21m1456005}, volume = 60, year = 2022 }
  Link
  https://doi.org/10.1137%2F21m1456005
2. M. Hassan et al., “Manipulating Interactions between Dielectric Particles with Electric Fields : A General Electrostatic Many-Body Framework,” Journal of chemical theory and computation, vol. 18, Art. no. 10, 2022, doi: 10.1021/acs.jctc.2c00008.
  - BibTeX
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  @article{hassan2022manipulating, affiliation = {Besley, E (Corresponding Author), Univ Nottingham, Sch Chem, Univ Pk, Nottingham NG7 2RD, England. Stamm, B (Corresponding Author), Univ Stuttgart, Inst Appl Anal & Numer Simulat, D-70569 Stuttgart, Germany. Hassan, Muhammad, Univ Paris, Sorbonne Univ, CNRS, Lab Jacques Louis Lions LJLL, F-75005 Paris, France. Williamson, Connor; Baptiste, Joshua; Stace, Anthony J.; Besley, Elena, Univ Nottingham, Sch Chem, Univ Pk, Nottingham NG7 2RD, England. Braun, Stefanie; Stamm, Benjamin, Univ Stuttgart, Inst Appl Anal & Numer Simulat, D-70569 Stuttgart, Germany.}, author = {Hassan, Muhammad and Williamson, Connor and Baptiste, Joshua and Braun, Stefanie and Stace, Anthony J. and Besley, Elena and Stamm, Benjamin}, doi = {10.1021/acs.jctc.2c00008}, issn = {{1549-9618} and {1549-9626}}, journal = {Journal of chemical theory and computation}, language = {eng}, number = 10, orcid-numbers = {Stamm, Benjamin/0000-0003-3375-483X Besley, Elena/0000-0002-9910-7603 Hassan, Muhammad/0000-0002-7582-6670 Williamson, Connor/0000-0002-0082-1859}, pages = {6281-6296}, publisher = {American Chemical Society}, research-areas = {Chemistry; Physics}, researcherid-numbers = {Stamm, Benjamin/B-5784-2014 Besley, Elena/I-5672-2013}, title = {Manipulating Interactions between Dielectric Particles with Electric Fields : A General Electrostatic Many-Body Framework}, unique-id = {WOS:000863202300001}, volume = 18, year = 2022 }
3. G. Dusson, I. Sigal, and B. Stamm, “Analysis of the Feshbach–Schur method for the Fourier spectral discretizations of Schrödinger operators,” Mathematics of Computation, vol. 92, Art. no. 339, Sep. 2022, doi: 10.1090/mcom/3774.
  - BibTeX
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  BibTeX
  @article{Dusson_2022, author = {Dusson, Genevi{\`{e}}ve and Sigal, Israel and Stamm, Benjamin}, doi = {10.1090/mcom/3774}, journal = {Mathematics of Computation}, month = {09}, number = 339, pages = {217--249}, publisher = {American Mathematical Society ({AMS})}, title = {Analysis of the Feshbach{\textendash}Schur method for the Fourier spectral discretizations of Schrödinger operators}, url = {https://doi.org/10.1090%2Fmcom%2F3774}, volume = 92, year = 2022 }
  Link
  https://doi.org/10.1090%2Fmcom%2F3774
4. M. Nottoli, A. Mikhalev, B. Stamm, and F. Lipparini, “Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library,” The Journal of Physical Chemistry B, vol. 126, Art. no. 43, Oct. 2022, doi: 10.1021/acs.jpcb.2c04579.
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  @article{Nottoli2022, author = {Nottoli, Michele and Mikhalev, Aleksandr and Stamm, Benjamin and Lipparini, Filippo}, doi = {10.1021/acs.jpcb.2c04579}, journal = {The Journal of Physical Chemistry B}, month = {10}, number = 43, pages = {8827--8837}, publisher = {American Chemical Society ({ACS})}, title = {Coarse-Graining {ddCOSMO} through an Interface between Tinker and the {ddX} Library}, url = {https://doi.org/10.1021/acs.jpcb.2c04579}, volume = 126, year = 2022 }
  Link
  https://doi.org/10.1021/acs.jpcb.2c04579
5. A. Mikhalev, M. Nottoli, and B. Stamm, “Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method,” The Journal of Chemical Physics, vol. 157, Art. no. 11, Sep. 2022, doi: 10.1063/5.0104536.
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  BibTeX
  @article{Mikhalev2022, author = {Mikhalev, A. and Nottoli, M. and Stamm, B.}, doi = {10.1063/5.0104536}, journal = {The Journal of Chemical Physics}, month = {09}, number = 11, pages = 114103, publisher = {{AIP} Publishing}, title = {Linearly scaling computation of {ddPCM} solvation energy and forces using the fast multipole method}, url = {https://doi.org/10.1063/5.0104536}, volume = 157, year = 2022 }
  Link
  https://doi.org/10.1063/5.0104536
6. T. Focks, F. Bamer, B. Markert, Z. Wu, and B. Stamm, “Displacement field splitting of defective hexagonal lattices,” Physical Review B, Jul. 2022, doi: 10.1103/PhysRevB.106.014105.
  - BibTeX
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  BibTeX
  @article{focks2022displacement, author = {Focks, Tobias and Bamer, Franz and Markert, Bernd and Wu, Zhao and Stamm, Benjamin}, day = 18, doi = {10.1103/PhysRevB.106.014105}, journal = {Physical Review B}, month = {07}, title = {Displacement field splitting of defective hexagonal lattices}, url = {https://doi.org/10.1103/PhysRevB.106.014105}, year = 2022 }
  Link
  https://doi.org/10.1103/PhysRevB.106.014105

Datasets

Zhang, L., Mazzeo, P., Nottoli, M., Cignoni, E., Cupellini, L., & Stamm, B. (2025). Replication Data for: A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrix [DaRUS]. https://doi.org/10.18419/DARUS-4902
Kemlin, G., Carvalho Corso, T., Stamm, B., & Melcher, C. (2024). Replication Data for: “Numerical simulation of the Gross-Pitaevskii equation via vortex tracking” [DaRUS]. https://doi.org/10.18419/DARUS-4229
Nottoli, M., Herbst, M. F., Mikhalev, A., Jha, A., Lipparini, F., & Stamm, B. (2024). Replication Data for: “ddX: Polarizable Continuum Solvation from Small Molecules to Proteins” [DaRUS]. https://doi.org/10.18419/DARUS-4030
Askarpour, Z., Nottoli, M., & Stamm, B. (2024). Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optimization. https://doi.org/10.18419/darus-4470

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