On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures (Q39326150)

11 September 2017

title

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures (English)

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11 September 2017

6

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11 September 2017

Jirí Klimes

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Biswajit Santra

object named as

Biswajit Santra

series ordinal

1

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Matthias Scheffler

series ordinal

8

object named as

Matthias Scheffler

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11 September 2017

7

Roberto Car

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11 September 2017

3

Alexandre Tkatchenko

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11 September 2017

4

Dario Alfè

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11 September 2017

5

Ben Slater

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11 September 2017

language of work or name

English

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publication date

1 October 2013

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Journal of Chemical Physics

11 September 2017

published in

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11 September 2017

volume

139

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11 September 2017

issue

15

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11 September 2017

page(s)

154702

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On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.

11 September 2017

cites work

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Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach

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First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

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Nuclear quantum effects in water

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Hydrogen bonds and van der waals forces in ice at ambient and high pressures

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Dispersion interactions and vibrational effects in ice as a function of pressure: a first principles study

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Assessment of density functional theory to calculate the phase transition pressure of ice.

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Ab initio studies on high pressure phases of ice.

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H 2 O hydrogen bonding in density-functional theory

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Hydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitions

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Tunneling and delocalization effects in hydrogen bonded systems: a study in position and momentum space

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New Phases of Water Ice Predicted at Megabar Pressures

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Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals

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Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections

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Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

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Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

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Accurate van der Waals coefficients from density functional theory

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Ice XV: A New Thermodynamically Stable Phase of Ice

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Accurate and efficient method for many-body van der Waals interactions

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A density functional for sparse matter.

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Seamless and Accurate Modeling of Organic Molecular Materials

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The Preparation and Structures of Hydrogen Ordered Phases of Ice

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Surface energy and surface proton order of the ice Ih basal and prism surfaces.

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Generalized Gradient Approximation Made Simple

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The Compressibility of Media under Extreme Pressures

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

21 January 2018

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Lattice constants and thermal expansion of H2O and D2O ice Ihbetween 10 and 265 K

21 January 2018

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Ab initio calculation of van der Waals bonded molecular crystals.

21 January 2018

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Accurate surface and adsorption energies from many-body perturbation theory.

21 January 2018

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When is H2O not water?

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Ground-state structures of ice at high pressures from ab initio random structure searching

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Improved Density Functionals for Water

21 January 2018

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Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

21 January 2018

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DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

21 January 2018

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Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

21 January 2018

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Two exchange-correlation functionals compared for first-principles liquid water

21 January 2018

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Density, structure, and dynamics of water: The effect of van der Waals interactions

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.4824481

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11 September 2017

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