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A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular Dynamics

F. Pes, É. Polack, P. Mazzeo, G. Dusson, B. Stamm, and F. Lipparini. The journal of physical chemistry letters, 14 (43): 9720-9726 (2023)
DOI: 10.1021/acs.jpclett.3c02098

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Other publications of authors with the same name

Analysis of the Feshbach–Schur method for the Fourier spectral discretizations of Schrödinger operatorsG. Dusson, I. Sigal, and B. Stamm. Mathematics of Computation, 92 (339): 217--249 (September 2022)Practical error bounds for properties in plane-wave electronic structure calculationsE. Cancès, G. Dusson, G. Kemlin, and A. Levitt. SIAM Journal on Scientific Computing, (October 2022)A multipoint perturbation formula for eigenvalue problemsG. Dusson, L. Garrigue, and B. Stamm. (2023)A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular DynamicsF. Pes, È. Polack, P. Mazzeo, G. Dusson, B. Stamm, and F. Lipparini. (2023)A perturbation-method-based post-processing for the planewave discretization of Kohn-Sham modelsE. Cancès, G. Dusson, Y. Maday, B. Stamm, and M. Vohralík. J. Comput. Physics, (2016)A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular DynamicsF. Pes, É. Polack, P. Mazzeo, G. Dusson, B. Stamm, and F. Lipparini. The journal of physical chemistry letters, 14 (43): 9720-9726 (2023)Approximation of Potential Energy Surfaces with Spherical Harmonics.M. Bachmayr, G. Csányi, G. Dusson, S. Etter, C. van der Oord, and C. Ortner. CoRR, (2019)Guaranteed and robust a posteriori bounds for Laplace eigenvalues and eigenvectors: a unified framework.E. Cancès, G. Dusson, Y. Maday, B. Stamm, and M. Vohralík. Numerische Mathematik, 140 (4): 1033-1079 (2018)Guaranteed a posteriori bounds for eigenvalues and eigenvectors: Multiplicities and clustersE. Cancès, G. Dusson, Y. Maday, B. Stamm, and M. Vohralík. Mathematics of Computation, (Jul 30, 2020)Analysis of the Feshbach-Schur method for the Fourier spectral discretizations of Schrödinger operatorsG. Dusson, I. Sigal, and B. Stamm. Mathematics of computation, 92 (340): 217-249 (2023)

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A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular Dynamics

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copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular Dynamics

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A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular Dynamics