Modeling quantum nuclei with perturbed path integral molecular dynamics.
about
Machine learning of accurate energy-conserving molecular force fields.From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics.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.Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials.High order path integrals made easyOn the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations
P2860
Modeling quantum nuclei with perturbed path integral molecular dynamics.
description
2015 nî lūn-bûn
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2015年の論文
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2015年学术文章
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2015年学术文章
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2015年学术文章
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2015年学术文章
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name
Modeling quantum nuclei with perturbed path integral molecular dynamics.
@en
Modeling quantum nuclei with perturbed path integral molecular dynamics.
@nl
type
label
Modeling quantum nuclei with perturbed path integral molecular dynamics.
@en
Modeling quantum nuclei with perturbed path integral molecular dynamics.
@nl
prefLabel
Modeling quantum nuclei with perturbed path integral molecular dynamics.
@en
Modeling quantum nuclei with perturbed path integral molecular dynamics.
@nl
P2860
P356
P1433
P1476
Modeling quantum nuclei with perturbed path integral molecular dynamics.
@en
P2093
Alexandre Tkatchenko
Igor Poltavsky
P2860
P304
P356
10.1039/C5SC03443D
P577
2015-10-30T00:00:00Z