Approximate Quantum Dynamics using Ab Initio Classical Separable Potentials: Spectroscopic Applications
Author:
Affiliation:
1. Institute of Chemistry and the Fritz Haber Center for Molecular Dynamics, The Hebrew University, Jerusalem 9190401, Israel
2. Department of Chemistry, University of California, Irvine, California 92697, United States
Funder
Israel Academy of Sciences and Humanities
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b01129
Reference92 articles.
1. Ab-initiosimulations of materials using VASP: Density-functional theory and beyond
2. Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters
3. Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics
4. Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections
5. Aqueous solutions: state of the art in ab initio molecular dynamics
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