Classical Nuclear Motion: Comparison to Approaches with Quantum Mechanical Nuclear Motion
Abstract
:1. Introduction
2. Methods
3. Results
3.1. Wave Packets and Alternatives
3.2. Multiple Spawning
3.3. Path Integrals
3.4. Full Treatment
4. Discussion
Supplementary Materials
Funding
Data Availability Statement
Conflicts of Interest
Abbreviations
AIMD | Ab initio molecular dynamics |
BOMD | Born–Oppenheimer molecular dynamics |
CPMD | Car–Parrinello molecular dynamics |
DFT | Density functional theory |
ESIPT | Excited-state intramolecular proton transfer |
HOMO | Highest occupied molecular orbital |
LUMO | Lowest unoccupied molecular orbital |
NEO | Nuclear-electronic orbital method |
QM/MM | Quantum mechanics/molecular mechanics |
ROKS | Restricted open-shell Kohn–Sham theory |
SCF | Self-consistent field theory |
TDDFT | Time-dependent DFT |
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Frank, I. Classical Nuclear Motion: Comparison to Approaches with Quantum Mechanical Nuclear Motion. Hydrogen 2023, 4, 11-21. https://doi.org/10.3390/hydrogen4010002
Frank I. Classical Nuclear Motion: Comparison to Approaches with Quantum Mechanical Nuclear Motion. Hydrogen. 2023; 4(1):11-21. https://doi.org/10.3390/hydrogen4010002
Chicago/Turabian StyleFrank, Irmgard. 2023. "Classical Nuclear Motion: Comparison to Approaches with Quantum Mechanical Nuclear Motion" Hydrogen 4, no. 1: 11-21. https://doi.org/10.3390/hydrogen4010002