TY - JOUR
T1 - Vibrational Energy Relaxation
T2 - A Benchmark for Mixed Quantum-Classical Methods
AU - Jain, Amber
AU - Subotnik, Joseph E.
N1 - Publisher Copyright:
© 2017 American Chemical Society.
PY - 2018/1/11
Y1 - 2018/1/11
N2 - We investigate the ability of mixed quantum-classical methods to capture the dynamics of vibrational energy relaxation. Several methods, including surface hopping, and Ehrenfest and symmetrical quasiclassical (SQC) dynamics, are benchmarked for the exactly solvable model problem of a harmonic oscillator bilinearly coupled to a bath of harmonic oscillators. Results show that, very often, one can recover accurate vibrational relaxation rates and detailed balance using simple mixed quantum-classical approaches. A few anomalous results do appear, however, especially regarding Ehrenfest and SQC dynamics.
AB - We investigate the ability of mixed quantum-classical methods to capture the dynamics of vibrational energy relaxation. Several methods, including surface hopping, and Ehrenfest and symmetrical quasiclassical (SQC) dynamics, are benchmarked for the exactly solvable model problem of a harmonic oscillator bilinearly coupled to a bath of harmonic oscillators. Results show that, very often, one can recover accurate vibrational relaxation rates and detailed balance using simple mixed quantum-classical approaches. A few anomalous results do appear, however, especially regarding Ehrenfest and SQC dynamics.
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U2 - 10.1021/acs.jpca.7b09018
DO - 10.1021/acs.jpca.7b09018
M3 - Article
C2 - 29264924
AN - SCOPUS:85040527264
SN - 1089-5639
VL - 122
SP - 16
EP - 27
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 1
ER -