On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.
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Computational phase diagrams of noble gas hydrates under pressure.The random phase approximation applied to ice.Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.Lattice energies of molecular solids from the random phase approximation with singles corrections.Active sites and mechanisms for H₂O₂ decomposition over Pd catalysts.Toward Accurate Adsorption Energetics on Clay Surfaces.Optimization of an exchange-correlation density functional for water.Ab initio theory and modeling of waterFirst-principles energetics of water clusters and ice: a many-body analysis.Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo.Evaluating dispersion forces for optimization of van der Waals complexes using a non-empirical functional.Analyzing the errors of DFT approximations for compressed water systems.Interactions of adsorbed CO₂ on water ice at low temperatures.Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems.Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol.Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.2D IR spectroscopy of high-pressure phases of ice.Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice.The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations.Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole.First-principles study on equation of states and electronic structures of shock compressed Ar up to warm dense regime.Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.First principles calculation of the elasticity of ice VIII and X.Mapping uncharted territory in ice from zeolite networks to ice structures.Elucidating the fundamental forces in protein crystal formation: the case of crambin.
P2860
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P2860
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.
description
2013 nî lūn-bûn
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2013年の論文
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2013年学术文章
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2013年学术文章
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2013年学术文章
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2013年学术文章
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name
On the accuracy of van der Waa ...... at ambient and high pressures.
@en
On the accuracy of van der Waa ...... at ambient and high pressures.
@nl
type
label
On the accuracy of van der Waa ...... at ambient and high pressures.
@en
On the accuracy of van der Waa ...... at ambient and high pressures.
@nl
prefLabel
On the accuracy of van der Waa ...... at ambient and high pressures.
@en
On the accuracy of van der Waa ...... at ambient and high pressures.
@nl
P2093
P2860
P50
P356
P1476
On the accuracy of van der Waa ...... at ambient and high pressures.
@en
P2093
Alexandre Tkatchenko
Ben Slater
Dario Alfè
Roberto Car
P2860
P304
P356
10.1063/1.4824481
P407
P577
2013-10-01T00:00:00Z