Density-Matrix Based Extended Lagrangian Born–Oppenheimer Molecular Dynamics
Author:
Affiliation:
1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States
Funder
Los Alamos National Laboratory
Basic Energy Sciences
U.S. Department of Energy
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00264
Reference100 articles.
1. Extended Born-Oppenheimer Molecular Dynamics
2. Wave function extended Lagrangian Born-Oppenheimer molecular dynamics
3. Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method
4. Energy conserving, linear scaling Born-Oppenheimer molecular dynamics
5. Car-Parrinello molecular dynamics
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