Spectroscopy in complex environments from QM–MM simulations
The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …
extraordinary expansion and diversification in the last couple of decades. A great proportion …
Unified formulation of phase space mapping approaches for nonadiabatic quantum dynamics
Conspectus Nonadiabatic dynamical processes are one of the most important quantum
mechanical phenomena in chemical, materials, biological, and environmental molecular …
mechanical phenomena in chemical, materials, biological, and environmental molecular …
Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein
We describe a new interface of the GPU parallelized Terachem electronic structure package
and the Amber molecular dynamics package for quantum mechanical (QM) and mixed QM …
and the Amber molecular dynamics package for quantum mechanical (QM) and mixed QM …
Boltzmann-conserving classical dynamics in quantum time-correlation functions:“Matsubara dynamics”
We show that a single change in the derivation of the linearized semiclassical-initial value
representation (LSC-IVR or “classical Wigner approximation”) results in a classical dynamics …
representation (LSC-IVR or “classical Wigner approximation”) results in a classical dynamics …
New phase space formulations and quantum dynamics approaches
We report recent progress on the phase space formulation of quantum mechanics with
coordinate‐momentum variables, focusing more on new theory of (weighted) constraint …
coordinate‐momentum variables, focusing more on new theory of (weighted) constraint …
[HTML][HTML] Ring polymer quantization of the photon field in polariton chemistry
We use the ring polymer (RP) representation to quantize the radiation field inside an optical
cavity to investigate polariton quantum dynamics. Using a charge transfer model coupled to …
cavity to investigate polariton quantum dynamics. Using a charge transfer model coupled to …
Commutator matrix in phase space mapping models for nonadiabatic quantum dynamics
We show that a novel, general phase space mapping Hamiltonian for nonadiabatic systems,
which is reminiscent of the renowned Meyer–Miller mapping Hamiltonian, involves a …
which is reminiscent of the renowned Meyer–Miller mapping Hamiltonian, involves a …
Ring polymer surface hopping: Incorporating nuclear quantum effects into nonadiabatic molecular dynamics simulations
We apply a recently proposed ring polymer surface hopping (RPSH) approach to investigate
the real-time nonadiabatic dynamics with explicit nuclear quantum effects. The nonadibatic …
the real-time nonadiabatic dynamics with explicit nuclear quantum effects. The nonadibatic …
Recent advances in the linearized semiclassical initial value representation/classical W igner model for the thermal correlation function
J Liu - International Journal of Quantum Chemistry, 2015 - Wiley Online Library
This article focuses on most recent advances in the linearized semiclassical initial value
representation (LSC‐IVR)/classical Wigner model that includes quantum effects with …
representation (LSC‐IVR)/classical Wigner model that includes quantum effects with …
Anharmonic spectral features via trajectory-based quantum dynamics: A perturbative analysis of the interplay between dynamics and sampling
The performance of different approximate algorithms for computing anharmonic features in
vibrational spectra is analyzed and compared on model and more realistic systems that …
vibrational spectra is analyzed and compared on model and more realistic systems that …