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Ab Initio Nonadiabatic Quantum Molecular Dynamics

Published:2018-02-21 Issue:7 Volume:118 Page:3305-3336
ISSN:0009-2665
Container-title:Chemical Reviews
language:en
Short-container-title:Chem. Rev.

Author:

Curchod Basile F. E.¹^ORCID,Martínez Todd J.²³^ORCID

Affiliation:

1. Department of Chemistry, Durham University, South Road, Durham DH1 3LE, United Kingdom

2. Department of Chemistry and PULSE Institute, Stanford University, Stanford, California 94305, United States

3. SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States

Funder

Basic Energy Sciences

H2020 Marie Sklodowska-Curie Actions

Publisher

American Chemical Society (ACS)

Subject

General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.7b00423

Reference325 articles.

1. Perspective: Nonadiabatic dynamics theory

2. Nonadiabatic Quantum Chemistry—Past, Present, and Future

3. Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems

4. The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets

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2. Nonadiabatic Hydrogen Tunneling Dynamics for Multiple Proton Transfer Processes with Generalized Nuclear-Electronic Orbital Multistate Density Functional Theory;Journal of Chemical Theory and Computation;2024-09-11

3. Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics;The Journal of Chemical Physics;2024-09-05

4. Quantum Dynamics from Classical Trajectories;Journal of Chemical Theory and Computation;2024-09-05

5. Ab Initio Multiple Spawning Nonadiabatic Dynamics with Different CASPT2 Flavors: A Fully Open-Source PySpawn/OpenMolcas Interface;Journal of Chemical Theory and Computation;2024-09-04

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