Quantum‐classical path integral evaluation of reaction rates with a near‐equilibrium flux formulation
Quantum‐classical formulations of reactive flux correlation functions require the partial Weyl–
Wigner transform of the thermalized flux operator, whose numerical evaluation is unstable …
Wigner transform of the thermalized flux operator, whose numerical evaluation is unstable …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectroscopy of biomolecules
Semiclassical (SC) vibrational spectroscopy is a technique capable of reproducing quantum
effects (such as zero-point energies, quantum resonances, and anharmonic overtones) from …
effects (such as zero-point energies, quantum resonances, and anharmonic overtones) from …
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 …
Quantum versus classical unimolecular fragmentation rate constants and activation energies at finite temperature from direct dynamics simulations
In the present work, we investigate how nuclear quantum effects modify the temperature
dependent rate constants and, consequently, the activation energies in unimolecular …
dependent rate constants and, consequently, the activation energies in unimolecular …
Zero-cost corrections to influence functional coefficients from bath response functions
A Bose - The Journal of Chemical Physics, 2022 - pubs.aip.org
Recent work has shown that it is possible to circumvent the calculation of the spectral
density and directly generate the coefficients of the discretized influence functionals using …
density and directly generate the coefficients of the discretized influence functionals using …
Real-time path integral methods, quantum master equations, and classical vs quantum memory
We investigate the use of accurate path integral methods, namely the quasi-adiabatic
propagator path integral (QuAPI) and the quantum-classical path integral (QCPI), for …
propagator path integral (QuAPI) and the quantum-classical path integral (QCPI), for …
[HTML][HTML] Quantum-classical path integral with a harmonic treatment of the back-reaction
F Wang, N Makri - The Journal of Chemical Physics, 2019 - pubs.aip.org
The quantum-classical path integral (QCPI) provides a rigorous methodology for simulating
condensed phase processes when a fully quantum mechanical description of a small …
condensed phase processes when a fully quantum mechanical description of a small …
Vibrational State-to-State Scattering of Water from Cu (111): Comparison of Quantum and Quasiclassical Methods with Normal Mode and Adiabatic Switching …
Vibrational energy transfer of a polyatomic molecule upon collision at a solid surface is of
fundamental importance in surface chemistry. As a full quantum treatment of this process is …
fundamental importance in surface chemistry. As a full quantum treatment of this process is …
A divergence-free Wigner transform of the Boltzmann operator based on an effective frequency theory
The centroid effective frequency representation of path integrals as developed by Feynman
and Kleinert was originally aimed at calculating partition functions and related quantities in …
and Kleinert was originally aimed at calculating partition functions and related quantities in …