Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids
Author:
Affiliation:
1. Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany
2. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00324
Reference39 articles.
1. Real-World Predictions from Ab Initio Molecular Dynamics Simulations
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