Semiclassical initial value treatments of atoms and molecules
KG Kay - Annu. Rev. Phys. Chem., 2005 - annualreviews.org
▪ Abstract This review describes some developments in the theory and application of the
semiclassical initial representation for the treatment of the dynamical and static properties of …
semiclassical initial representation for the treatment of the dynamical and static properties of …
Semiclassical description of molecular dynamics based on initial-value representation methods
▪ Abstract Recent progress in the development of semiclassical methods to describe
quantum effects in molecular dynamics is reviewed. Focusing on rigorous semiclassical …
quantum effects in molecular dynamics is reviewed. Focusing on rigorous semiclassical …
Mapping approach to the semiclassical description of nonadiabatic quantum dynamics
A theoretical formulation is outlined that allows us to extend the semiclassical Van Vleck–
Gutzwiller formulation to the description of nonadiabatic quantum dynamics on coupled …
Gutzwiller formulation to the description of nonadiabatic quantum dynamics on coupled …
Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine
We introduce a quantum mechanics/molecular mechanics semiclassical method for studying
the solvation process of molecules in water at the nuclear quantum mechanical level with …
the solvation process of molecules in water at the nuclear quantum mechanical level with …
Classical description of nonadiabatic quantum dynamics
II. Molecular Systems A. Model Hamiltonian B. Observables of Interest C. Model Systems 1.
Model I: S2→ S1 Internal Conversion in Pyrazine 2. Model II: eC→ eB→ eX Internal …
Model I: S2→ S1 Internal Conversion in Pyrazine 2. Model II: eC→ eB→ eX Internal …
Semiclassical approximations in phase space with coherent states
M Baranger, MAM de Aguiar, F Keck… - Journal of Physics A …, 2001 - iopscience.iop.org
We present a complete derivation of the semiclassical limit of the coherent-state propagator
in one dimension, starting from path integrals in phase space. We show that the arbitrariness …
in one dimension, starting from path integrals in phase space. We show that the arbitrariness …
Coherent state based solutions of the time-dependent Schrödinger equation: hierarchy of approximations to the variational principle
M Werther, SL Choudhury… - International Reviews in …, 2021 - Taylor & Francis
In this review, we give a comprehensive comparison of the most widely used coherent state
(CS) based methods to solve the time-dependent Schrödinger equation (TDSE). Starting …
(CS) based methods to solve the time-dependent Schrödinger equation (TDSE). Starting …
The Herman–Kluk approximation: Derivation and semiclassical corrections
KG Kay - Chemical Physics, 2006 - Elsevier
The Herman–Kluk (HK) approximation for the propagator is derived semiclassically for a
multidimensional system as an asymptotic solution of the Schrödinger equation. The …
multidimensional system as an asymptotic solution of the Schrödinger equation. The …
Caldeira–Leggett model vs ab initio potential: A vibrational spectroscopy test of water solvation
We present a semiclassically approximate quantum treatment of solvation with the purpose
of investigating the accuracy of the Caldeira–Leggett model. We do that by simulating the …
of investigating the accuracy of the Caldeira–Leggett model. We do that by simulating the …
Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N …
A machine learning algorithm for partitioning the nuclear vibrational space into subspaces is
introduced. The subdivision criterion is based on Liouville's theorem, ie, the best …
introduced. The subdivision criterion is based on Liouville's theorem, ie, the best …