Quantum wavepacket ab initio molecular dynamics: Generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure-Reference-Cited by-同舟云学术

Quantum wavepacket ab initio molecular dynamics: Generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure

Published:2010-11-14 Issue:18 Volume:133 Page:184105
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Li Xiaohu,Iyengar Srinivasan S.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.3504167

Reference121 articles.

1. Quantum wave packet ab initio molecular dynamics: An approach to study quantum dynamics in large systems

2. Ab initio dynamics with wave-packets and density matrices

3. Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling Technique

4. Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged Vibrational Spectra Including Critical Nuclear Quantum Effects

5. Combining quantum wavepacketab initiomolecular dynamics with QM/MM and QM/QM techniques: Implementation blendingONIOMand empirical valence bond theory

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