Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes.
about
Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions.From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics.Kinetic isotope effects and how to describe them.Path integral-GC-AdResS simulation of a large hydrophobic solute in water: a tool to investigate the interplay between local microscopic structures and quantum delocalization of atoms in space.Quantum fluctuations of a fullerene cage modulate its internal magnetic environment.Variational path integral molecular dynamics and hybrid Monte Carlo algorithms using a fourth order propagator with applications to molecular systems.Accelerated path integral methods for atomistic simulations at ultra-low temperatures.Path-integral and Ornstein-Zernike study of quantum fluid structures on the crystallization line.Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods.Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water.Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials.Direct path integral estimators for isotope fractionation ratios.Modeling quantum nuclei with perturbed path integral molecular dynamics.High order path integrals made easy
P2860
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P2860
Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
@zh-sg
2011年學術文章
@yue
2011年學術文章
@zh-hant
name
Improving the convergence of c ...... Trotter factorization schemes.
@en
Improving the convergence of c ...... Trotter factorization schemes.
@nl
type
label
Improving the convergence of c ...... Trotter factorization schemes.
@en
Improving the convergence of c ...... Trotter factorization schemes.
@nl
prefLabel
Improving the convergence of c ...... Trotter factorization schemes.
@en
Improving the convergence of c ...... Trotter factorization schemes.
@nl
P2860
P356
P1476
Improving the convergence of c ...... Trotter factorization schemes.
@en
P2093
Alejandro Pérez
Mark E Tuckerman
P2860
P304
P356
10.1063/1.3609120
P407
P577
2011-08-01T00:00:00Z