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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 …
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 …
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 description of nonadiabatic quantum dynamics: Application to the conical intersection in pyrazine
A recently proposed semiclassical approach to the description of nonadiabatic quantum
dynamics [G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 (1997), X. Sun and WH Miller, J …
dynamics [G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 (1997), X. Sun and WH Miller, J …
[LIBRO][B] Theoretical femtosecond physics: atoms and molecules in strong laser fields
F Grossmann - 2018 - books.google.com
This textbook extends from the basics of femtosecond physics all the way to some of the
latest developments in the field. In this updated edition, the chapter on laser-driven atoms is …
latest developments in the field. In this updated edition, the chapter on laser-driven atoms is …
Forward–backward initial value representation for the calculation of thermal rate constants for reactions in complex molecular systems
The semiclassical (SC) initial value representation (IVR) provides a potentially practical way
for including quantum effects into classical molecular dynamics simulations. The forward …
for including quantum effects into classical molecular dynamics simulations. The forward …
Semiclassical description of quantum coherence effects and their quenching: A forward–backward initial value representation study
The forward–backward (FB) version of the semiclassical (SC) initial value representation
(IVR) is used to study quantum coherence effects in the time-dependent probability …
(IVR) is used to study quantum coherence effects in the time-dependent probability …
Using the thermal Gaussian approximation for the Boltzmann operator in semiclassical initial value time correlation functions
The thermal Gaussian approximation (TGA) recently developed by Frantsuzov et al.[Chem.
Phys. Lett. 381, 117 (2003)] has been demonstrated to be a practical way for approximating …
Phys. Lett. 381, 117 (2003)] has been demonstrated to be a practical way for approximating …
“Divide and conquer” semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems
We extensively describe our recently established “divide-and-conquer” semiclassical
method [M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and …
method [M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and …
Improved semiclassical dynamics through adiabatic switching trajectory sampling
We introduce an improved semiclassical dynamics approach to quantum vibrational
spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily …
spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily …