Accelerated, energy-conserving Born–Oppenheimer molecular dynamics via Fock matrix extrapolation
Author:
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2005/CP/B509494A
Reference31 articles.
1. Unified Approach for Molecular Dynamics and Density-Functional Theory
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5. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics
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