Efficient stochastic thermostatting of path integral molecular dynamics.
about
Molecular dynamics, monte carlo simulations, and langevin dynamics: a computational reviewOpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular SimulationUnraveling quantum mechanical effects in water using isotopic fractionation.Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.Inclusion of trial functions in the Langevin equation path integral ground state method: application to parahydrogen clusters and their isotopologues.Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics.Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis.Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations.From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics.Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamics.Accelerated path-integral simulations using ring-polymer interpolation.A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics.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.Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems.Uncertainty quantification for generalized Langevin dynamics.Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates.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.A simple and accurate algorithm for path integral molecular dynamics with the Langevin thermostat.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.Accelerating ab initio Molecular Dynamics and Probing the Weak Dispersive Forces in Dense Liquid Hydrogen.Evaluating functions of positive-definite matrices using colored-noise thermostats.Ergostatting and thermostatting at a fixed point.Direct simulation of electron transfer in the cobalt hexammine(ii/iii) self-exchange reaction.Ring polymer molecular dynamics with surface hopping.A path-integral Langevin equation treatment of low-temperature doped helium clusters.Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane.Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling.Accelerating the convergence of path integral dynamics with a generalized Langevin equation.Mixed time slicing in path integral simulations.Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems.Quantum theory of multiscale coarse-graining.Analytic continuation of Wolynes theory into the Marcus inverted regime.Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation.Efficient methods and practical guidelines for simulating isotope effects.Path integral Liouville dynamics for thermal equilibrium systems.Direct path integral estimators for isotope fractionation ratios.
P2860
Q27012799-E63CD27C-E927-4762-BB2B-308CDDB461FCQ30415382-BA30A80D-F2E9-4A4D-8262-B2179C6DE448Q35991590-A9B10366-1A90-465F-B61B-8F88A3BC2A70Q38836142-C80B881B-3789-4AED-83BB-5FD7081C8932Q39172208-84C5D8AB-370E-4805-AA41-99DD747DA2E0Q45196892-C6A40623-39B3-47AE-8F1D-A2386A75DC12Q46095054-42EDADD3-F5A0-4306-A946-40E84B4428A9Q46673929-59D41136-00FA-424F-B15B-5146686126F3Q46769111-AB092F96-D358-498D-87AD-3E2A2010A8EBQ47242852-304FD10A-2EEC-4820-8E05-1873CCEE48A4Q47345019-E710CE20-E968-40D7-BCA3-8963B44F0144Q47753598-BEFE96EF-FD75-4768-84DE-04C98767B400Q47755479-4FF1D903-35D6-47A8-98D2-3CE22F86D6D0Q47853896-6BD3B377-20B9-4142-8CCA-29EB39A57244Q47876237-9C3D5181-55F9-4056-885D-11810EFABD33Q50532222-FED58E22-A5F0-4498-B312-549C1340E02AQ50547833-89FCA01E-629C-40C2-AC3A-939784419012Q50593789-84E8F54B-3B3E-49E6-8771-AF96D88621FAQ50598386-C4748E5E-BF3B-458D-93EB-0D26FFB2BBB8Q50609249-3AFC9566-677C-4789-B410-E4C61F8B63A4Q50718205-1D780652-6094-489E-B3F8-DE248355AACBQ50858875-65BF727D-98E4-40EA-B136-9CEDF8B30078Q50943351-32218FBE-F4AE-44F2-A230-35D6E12F2134Q51019071-F56E1C05-C441-4050-AAB0-AFCDDCDBE738Q51079905-C24C236E-FF95-4F5E-9685-11290C8FC300Q51143656-AEAB6C9D-B2BA-4144-B50F-738231C9BACAQ51286697-11F5C787-A076-4FD2-B9CB-E3446E54DC45Q51353150-F32BCF2C-51DC-43E2-B4E4-6EE95AB1A33BQ51549677-C98DF111-EF70-4716-9081-92FEF91B0C13Q51577549-7D51B6CB-C748-4EAB-B63D-16F46A9ECC46Q51584702-99B8599C-FB88-40F5-8CFD-E081531E8FE2Q51597810-5E05D42B-6418-44E3-BF75-C3C085E193D8Q51600451-FC37045D-4898-48D9-9006-F3E00E066E80Q52354223-461272A0-65E6-4794-9B84-9A57AC2F925EQ52653796-6624D4EB-A7C8-47B1-BC3C-8930A0DB2F7BQ53078865-D958B545-8913-4830-92F1-A76DAA6B7E68Q53316854-FFB52BE6-9858-4F98-94B7-122A1DEABC84Q53346454-AB1AD505-5E43-48EE-BA57-AFF61DCB5BD2Q53525695-FA029A94-EF7A-40F8-BF59-D1337727D68AQ53647851-C5DFB1FC-9B6B-4FB1-BA3C-99AD545F2AE8
P2860
Efficient stochastic thermostatting of path integral molecular dynamics.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年学术文章
@wuu
2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
@zh-my
2010年学术文章
@zh-sg
2010年學術文章
@yue
2010年學術文章
@zh
2010年學術文章
@zh-hant
name
Efficient stochastic thermostatting of path integral molecular dynamics.
@en
Efficient stochastic thermostatting of path integral molecular dynamics.
@nl
type
label
Efficient stochastic thermostatting of path integral molecular dynamics.
@en
Efficient stochastic thermostatting of path integral molecular dynamics.
@nl
prefLabel
Efficient stochastic thermostatting of path integral molecular dynamics.
@en
Efficient stochastic thermostatting of path integral molecular dynamics.
@nl
P2860
P50
P356
P1476
Efficient stochastic thermostatting of path integral molecular dynamics.
@en
P2093
Michele Parrinello
P2860
P304
P356
10.1063/1.3489925
P407
P577
2010-09-01T00:00:00Z