Fast quasi-centroid molecular dynamics
arXiv:2111.11572 · doi:10.1063/5.0076704
Abstract
We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD) method in which the quasi-centroid potential of mean force is approximated as a separable correction to the classical interaction potential. This correction is obtained by first calculating quasi-centroid radial and angular distribution functions in a short path integral molecular dynamics simulation, and then using iterative Boltzmann inversion to obtain an effective classical potential that reproduces these distribution functions in a classical NVT simulation. We illustrate this approach with example applications to the vibrational spectra of gas phase molecules, obtaining excellent agreement with QCMD reference calculations for water and ammonia and good agreement with the quantum mechanical vibrational spectrum of methane.
7 pages, 3 figures, and supplementary material
References in corpus (2)
Cited by in corpus (11)
- Quantum dynamics using path integral coarse-graining
- Incorporating Nuclear Quantum Effects in Molecular Dynamics with a Constrained Minimized Energy Surface
- Vibrational strong coupling in liquid water from cavity molecular dynamics
- Perturbatively corrected ring-polymer instanton theory for accurate tunneling splittings
- Fast quasi-centroid molecular dynamics for water and ice
- Improved torque estimator for condensed-phase quasicentroid molecular dynamics
- Comparison of Matsubara dynamics with exact quantum dynamics for an oscillator coupled to a dissipative bath
- h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra
- DL_POLY Quantum 2.1 software: A suite of real-time path integral methods for the simulation of dynamical properties and vibrational spectra
- Semiclassical Dynamics in Wigner Phase Space I : Adiabatic Hybrid Wigner Dynamics
- Real-time dynamics with bead-Fourier path integrals I: Bead-Fourier CMD