Grassmann Extrapolation of Density Matrices for Born–Oppenheimer Molecular Dynamics-Reference-Cited by-同舟云学术

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Grassmann Extrapolation of Density Matrices for Born–Oppenheimer Molecular Dynamics

Published:2021-10-08 Issue:11 Volume:17 Page:6965-6973
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Polack Étienne¹,Dusson Geneviève¹,Stamm Benjamin²,Lipparini Filippo³^ORCID

Affiliation:

1. Laboratoire de Mathématiques de Besançon, UMR CNRS 6623, Université Bourgogne Franche-Comté, 16 Route de Gray, 25030 Besançon, France

2. Department of Mathematics, RWTH Aachen University, Schinkelstr. 2, 52062 Aachen, Germany

3. Dipartimento di Chimica e Chimica Industriale, Univeristà di Pisa, Via G. Moruzzi 13, I-56124 Pisa, Italy

Funder

Agence Nationale de la Recherche

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00751

Reference44 articles.

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

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

3. Ab initiomolecular-dynamics techniques extended to large-length-scale systems

4. Fock matrix dynamics

5. Accelerated, energy-conserving Born–Oppenheimer molecular dynamics via Fock matrix extrapolation

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