(Q46549575)

23 December 2017

title

A benchmark for non-covalent interactions in solids (English)

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23 December 2017

author name string

A Otero-de-la-Roza

series ordinal

1

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23 December 2017

Erin R Johnson

series ordinal

2

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23 December 2017

language of work or name

English

0 references

publication date

1 August 2012

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23 December 2017

Journal of Chemical Physics

published in

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23 December 2017

volume

137

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23 December 2017

issue

5

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23 December 2017

page(s)

054103

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A major advance in crystal structure prediction

cites work

1 reference

Crystal engineering: a holistic view

21 January 2018

1 reference

Challenges for density functional theory.

21 January 2018

1 reference

Accurate van der Waals coefficients from density functional theory

21 January 2018

1 reference

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set.

21 January 2018

1 reference

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.

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1 reference

First principles computation of lattice energies of organic solids: the benzene crystal

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Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

21 January 2018

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Ab initio calculation of van der Waals bonded molecular crystals.

21 January 2018

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Van der waals interactions in molecular assemblies from first-principles calculations.

21 January 2018

1 reference

Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections.

21 January 2018

1 reference

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.

21 January 2018

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Van der Waals interactions in solids using the exchange-hole dipole moment model

21 January 2018

1 reference

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

21 January 2018

1 reference

Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller-Plesset 2, dispersion-corrected density functional, and classical empirical two-body calculations

21 January 2018

1 reference

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

1 reference

Bonded-atom fragments for describing molecular charge densities

21 January 2018

1 reference

Atomic volumes and polarizabilities in density-functional theory.

21 January 2018

1 reference

Exchange holes in inhomogeneous systems: A coordinate-space model

21 January 2018

1 reference

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

Accurate description of van der Waals complexes by density functional theory including empirical corrections

21 January 2018

1 reference

Dependence of dispersion coefficients on atomic environment.

21 January 2018

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Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

21 January 2018

1 reference

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

21 January 2018

1 reference

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

21 January 2018

1 reference

Projector augmented-wave method

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

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

21 January 2018

1 reference

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

21 January 2018

1 reference

Ab initioinvestigation of intermolecular interactions in solid benzene

21 January 2018

1 reference

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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21 January 2018

Identifiers

DOI

10.1063/1.4738961

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23 December 2017

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23 December 2017