Publications

Find publications and preprints authored by people from our working group

Preprints

  1. Corso, T. C. (2025). v-representability and Hohenberg-Kohn theorem for non-interacting Schrödinger operators with distributional potentials in the one-dimensional torus. https://arxiv.org/abs/2501.13513
  2. 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
  3. Bordignon, A., Dusson, G., Cancès, É., Kemlin, G., Reyes, R. A. L., & Stamm, B. (2025). Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals. https://arxiv.org/abs/2409.11769
  4. Cheng, Y. (2024). Relativistic and electron-correlation effects in static dipole polarizabilities for group 11 elements. https://arxiv.org/abs/2410.01493
  5. Cheng, Y., Cancès, E., Ehrlacher, V., Misquitta, A. J., & Stamm, B. (2024). Multi-center decomposition of molecular densities: A numerical perspective. https://arxiv.org/abs/2405.08455
  6. Cheng, Y. (2024). Relativistic and electron-correlation effects in static dipole polarizabilities for group 12 elements. https://arxiv.org/abs/2411.05394
  7. Corso, T. C., Kemlin, G., Melcher, C., & Stamm, B. (2024). Numerical simulation of the Gross-Pitaevskii equation via vortex tracking. https://arxiv.org/abs/2404.02133
  8. Corso, T. C. (2024). A generalized three lines lemma in Hardy-like spaces. https://arxiv.org/abs/2407.10117
  9. "Knobloch, P., "Kuzmin, D., & "Jha, A. (2024). Well-balanced convex limiting for finite element discretizations of steady convection-diffusion-reaction equations (P. "Knobloch, D. "Kuzmin, & A. "Jha, Eds.).
  10. Corso, T. C., Hassan, M., Jha, A., & Stamm, B. (2024). An $L^2$-maximum principle for circular arcs on the disk.
  11. Corso, T. C., Hassan, M., Jha, A., & Stamm, B. (2024). Trace estimates for harmonic functions along circular arcs with applications to domain decomposition on overlapping disks. https://arxiv.org/abs/2401.16344
  12. Cheng, Y., & Stamm, B. (2024). Approximations of the Iterative Stockholder Analysis scheme using exponential basis functions. https://arxiv.org/abs/2412.05079
  13. Corso, T. C., Weidl, T., & Zeng, Z. (2024). Lieb-Thirring inequalities for the shifted Coulomb Hamiltonian. https://arxiv.org/abs/2409.01291
  14. Theisen, L., & Stamm, B. (2023). A Scalable Two-Level Domain Decomposition Eigensolver for Periodic Schrödinger Eigenstates in Anisotropically Expanding Domains. https://doi.org/10.48550/arXiv.2311.08757
  15. Ehrlacher, V., Legoll, F., Stamm, B., & Xiang, S. (2023). Embedded corrector problems for homogenization in linear elasticity. https://doi.org/10.48550/arXiv.2307.03537
  16. Dusson, G., Garrigue, L., & Stamm, B. (2023). A multipoint perturbation formula for eigenvalue problems. https://doi.org/10.48550/arXiv.2305.08151
  17. Jha, A., & Stamm, B. (2023). Domain decomposition method for Poisson--Boltzmann equations based on Solvent Excluded Surface. https://doi.org/10.48550/arXiv.2309.06862

Publications

  1. 2025

    1. Z. Askarpour, M. Nottoli, and B. Stamm, “Grassmann Extrapolation for Accelerating Geometry Optimization,” Journal of Chemical Theory and Computation, vol. 21, no. 4, Art. no. 4, Feb. 2025, doi: 10.1021/acs.jctc.4c01417.
    2. 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.
    3. 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, no. 3, Art. no. 3, Feb. 2025, doi: 10.1007/s00220-024-05216-y.

  2. 2024

    1. 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, no. 5, Art. no. 5, Oct. 2024, doi: 10.1137/23m161848x.
    2. 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.
    3. 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.
    4. 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.
    5. 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, no. 13, Art. no. 13, Apr. 2024, doi: 10.1063/5.0198251.
    6. 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, no. 4, Art. no. 4, Jul. 2024, doi: 10.1002/wcms.1726.
    7. 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.
    8. 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.
    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
    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.
    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, no. 8, Art. no. 8, Aug. 2024, doi: 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, no. 4, Art. no. 4, Oct. 2024, doi: 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, no. 6, Art. no. 6, Apr. 2024, doi: 10.1088/1361-6544/ad3a50.

  3. 2023

    1. 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.
    2. 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.
    3. F. Bamer, F. Ebrahem, B. Markert, and B. Stamm, “Molecular Mechanics of Disordered Solids,” Archives of computational methods in engineering, vol. 30, no. 3, Art. no. 3, 2023, doi: 10.1007/s11831-022-09861-1.
    4. 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, no. 4, Art. no. 4, Aug. 2023, doi: 10.1137/21m1466360.
    5. 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, vol. 158, p. 104105, Feb. 2023, doi: 10.1063/5.0141025.
    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, no. 1, Art. no. 1, Feb. 2023, doi: 10.1007/s11005-023-01645-3.
    7. 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, no. 340, Art. no. 340, 2023, doi: 10.1090/mcom/3774.
    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.
    9. M. Nottoli et al., “QM/AMOEBA description of properties and dynamics of embedded molecules,” WIREs Computational Molecular Science, vol. 13, no. 6, Art. no. 6, Jun. 2023, doi: 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.

  4. 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, no. 5, Art. no. 5, Sep. 2022, doi: 10.1137/21m1456005.
    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, no. 10, Art. no. 10, 2022, doi: 10.1021/acs.jctc.2c00008.
    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, no. 339, Art. no. 339, Sep. 2022, doi: 10.1090/mcom/3774.
    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, no. 43, Art. no. 43, Oct. 2022, doi: 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, no. 11, Art. no. 11, Sep. 2022, doi: 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.

Datasets

  1. 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
  2. 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
  3. 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
  4. Askarpour, Z., Nottoli, M., & Stamm, B. (2024). Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optimization. https://doi.org/10.18419/darus-4470
To the top of the page