Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.
about
On the short-time limit of ring polymer molecular dynamics.Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions.A surprisingly simple correlation between the classical and quantum structural networks in liquid water.Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field.An efficient ring polymer contraction scheme for imaginary time path integral simulations.Linearized semiclassical initial value time correlation functions with maximum entropy analytic continuation.An analysis of quantum effects on the thermodynamic properties of cryogenic hydrogen using the path integral method.Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions.A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids.On the mode-coupling treatment of collective density fluctuations for quantum liquids: para-hydrogen and normal liquid helium.A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction.Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids.Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: applications to condensed phase systems.Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice.Direct simulation of proton-coupled electron transfer across multiple regimes.Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum.Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid.Two more approaches for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics.Thermal Gaussian molecular dynamics for quantum dynamics simulations of many-body systems: application to liquid para-hydrogen.Non-equilibrium dynamics from RPMD and CMD.Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen.Direct simulation of electron transfer using ring polymer molecular dynamics: comparison with semiclassical instanton theory and exact quantum methods.From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics.Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory.Accelerated path-integral simulations using ring-polymer interpolation.A molecular dynamics study of nuclear quantum effect on diffusivity of hydrogen molecule.A quantum method for thermal rate constant calculations from stationary phase approximation of the thermal flux-flux correlation function integral.Application of a new ensemble conserving quantum dynamics simulation algorithm to liquid para-hydrogen and ortho-deuterium.Semiquantal molecular dynamics simulations of hydrogen-bond dynamics in liquid water using multi-dimensional Gaussian wave packets.Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes.Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane.Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling.Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water.New conditions for validity of the centroid molecular dynamics and ring polymer molecular dynamics.A comparative study of imaginary time path integral based methods for quantum dynamics.Path-integral centroid dynamics for general initial conditions: a nonequilibrium projection operator formulation.Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation.Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water.Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics.Quantum diffusion in liquid water from ring polymer molecular dynamics.
P2860
Q34570610-A28A104E-9C02-4EE0-BF7A-074B6BFDF277Q35162142-090680C6-6578-4204-BF17-2517538A86E4Q38623519-80F50648-CC0D-4FBE-812F-E160450FFAF2Q39667040-F627FA8A-DE40-41C5-961B-8FABFD5470B1Q40071454-9199CB71-19CE-4A9C-A704-7C7A676C91C1Q43569999-966D7DBB-2BBD-4E04-8A3E-D5D160D32C74Q43960406-6930AC08-65CF-4666-898D-136F978273FAQ43968672-7299E437-D023-447A-8934-E5535517297BQ43974842-38759B28-5A41-40FF-9DE0-6F3EBBF627FBQ44695009-81FA8E87-94AC-4931-8D61-A7F9981D37CCQ44842305-5859750B-BE75-4BDC-8905-E37221B67E20Q45966059-F9BC57D4-4C73-4468-88FC-3D474D808F3FQ45993533-B185A328-AEDF-4186-85FC-D3888EF51CCFQ46010217-5D8D21E7-1E0A-46EA-9FE9-5EF483CDDDD2Q46066780-9AF7B9AB-B20E-48BA-96FC-54195385E56FQ46112844-7DBDF66C-2E91-4256-AA1A-1AB7EEEA5AA8Q46173325-9A7652FF-0091-4691-B499-BA7CB9EE94C1Q46207720-3207C42C-C52E-491B-84AB-2B993A997EECQ46262600-F62FF018-D4D0-4851-91D4-8DEACDF5DF1FQ46347155-7BE1FE93-445F-4E8A-A924-687BF78BC014Q46756850-B64255E3-9EC8-47A7-9D80-F5D60D3FE022Q46956870-A6D02AC2-5561-451E-B07E-E4F987453E62Q47242852-3AC0ED30-4F4A-487D-98B0-1D80C003359EQ47587559-8AF1FF27-5C62-4721-BC53-CA74D3939CE3Q47753598-DF96B178-C154-4A14-B61A-F4A0441FD5B4Q47920835-62D751AB-62F5-4818-A948-55E2429B1D9BQ48305213-BDF7C280-819A-4F88-85CC-E71FDFBDA06DQ50889611-83C42B4C-2B1D-4184-8965-ABF937387BB1Q51300921-77EE9773-79C3-457A-BE52-039BD50BD95EQ51539882-076A6880-8029-491C-BD43-1E6D18AC799FQ51549677-08A82A35-B588-4200-9B2D-56024DE2D48AQ51584702-67AE3992-055B-4799-8A89-46DE2843B8DBQ51861851-6A0CA227-9C46-4466-9CFD-09E285795607Q51874782-1F352708-A566-40FC-B632-159EA957CC7FQ51942405-37623BA2-546E-4647-809B-047E0D1532D0Q51950504-859E93D2-370A-4508-8CCB-6B728E68340BQ53316854-0ACAD1A4-6A76-4762-834B-5D72839F3329Q53483718-ECB279F2-4078-45C4-91CF-2D56DA64AA0DQ53557991-EF2B329D-8F22-43D2-8B8B-D51DFA959DFEQ53611075-EE24871B-C1BD-4893-BB71-15FC79F74627
P2860
Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh
2005年學術文章
@zh-hant
name
Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.
@en
Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.
@nl
type
label
Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.
@en
Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.
@nl
prefLabel
Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.
@en
Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.
@nl
P2860
P356
P1476
Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.
@en
P2093
Thomas F Miller
P2860
P304
P356
10.1063/1.1893956
P407
P577
2005-05-01T00:00:00Z