Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics-Reference-Cited by-同舟云学术

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Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics

Published:2002-11-15 Issue:19 Volume:117 Page:8694-8704
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Schlegel H. Bernhard,Iyengar Srinivasan S.,Li Xiaosong,Millam John M.,Voth Gregory A.,Scuseria Gustavo E.,Frisch Michael J.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.1514582

Reference87 articles.

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

2. Ab Initio Molecular Dynamics Simulations

3. Molecular dynamics without effective potentials via the Car-Parrinello approach

4. Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients

5. Time-dependent theoretical treatments of the dynamics of electrons and nuclei in molecular systems

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