A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born–Oppenheimer Molecular Dynamics-Reference-Cited by-同舟云学术

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

Published:2023-10-25 Issue:43 Volume:14 Page:9720-9726
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Pes Federica¹^ORCID,Polack Étienne²,Mazzeo Patrizia¹^ORCID,Dusson Geneviève³,Stamm Benjamin⁴^ORCID,Lipparini Filippo¹^ORCID

Affiliation:

1. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, 56124 Pisa, Italy

2. CERMICS, École des Ponts and Inria Paris, 6 & 8 avenue Blaise Pascal, 77455 Marne-la-Valée, France

3. Laboratoire de Mathématiques de Besançon, UMR CNRS 6623, Université de Franche-Comté, 16 route de Gray, 25030 Besançon, France

4. Institute of Applied Analysis and Numerical Simulation, University of Stuttgart, 70569 Stuttgart, Germany

Funder

Agence Nationale de la Recherche

Deutsche Forschungsgemeinschaft

Ministero dell'Università e della Ricerca

Simons Foundation

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.3c02098

Reference40 articles.

1. New Developments in Molecular Orbital Theory

2. Unified Approach for Molecular Dynamics and Density-Functional Theory

3. Ab initiomolecular dynamics: Propagating the density matrix with Gaussian orbitals

4. On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics

5. Ab initio molecular dynamics, a simple algorithm for charge extrapolation

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1. Mapping spin contamination-free potential energy surfaces using restricted open-shell methods with Grassmannians;Physical Chemistry Chemical Physics;2024

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