A Multiwavelet Treatment of the Quantum Subsystem in Quantum Wavepacket Ab Initio Molecular Dynamics through an Hierarchical Partitioning of Momentum Space-Reference-Cited by-同舟云学术

A Multiwavelet Treatment of the Quantum Subsystem in Quantum Wavepacket Ab Initio Molecular Dynamics through an Hierarchical Partitioning of Momentum Space

Published:2014-07-17 Issue:8 Volume:10 Page:2950-2963
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Prociuk Alexander H.¹,Iyengar Srinivasan S.¹

Affiliation:

1. Department of Chemistry and Department of Physics, Indiana University, Bloomington, Indiana 47405, United States

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct5003016

Reference104 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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