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

The Journal of Chemical Physics
A Otero-de-la-Roza, Erin R Johnson

Abstract

The exchange-hole dipole moment model of dispersion interactions of Becke and Johnson [J. Chem. Phys. 127 154108 (2007)] is implemented for calculations in solids using the pseudopotentials/plane-waves approach. The resulting functional retains the simplicity and efficiency of semilocal functionals while accurately treating dispersion interactions via a semiempirical asymptotic expansion. The dispersion coefficients are calculated completely ab initio using local quantities alone (density, gradient, Laplacian, and kinetic energy density). The two empirical parameters in the damping function are calculated by fit to a 65-molecule training set recalculated under periodic boundary conditions. Calculations in simple solids offer good results with minimal computational cost compared to electronic relaxation.

References

Apr 15, 1989·Physical Review A: General Physics·A D Becke, M R Roussel
Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 4, 2003·Physical Review Letters·H RydbergB I Lundqvist
Jul 13, 2004·Physical Review Letters·M DionB I Lundqvist
Nov 5, 2004·Physical Review Letters·O Anatole von LilienfeldDaniel Sebastiani
Apr 20, 2005·The Journal of Chemical Physics·C PisaniM Schütz
Jun 11, 2005·The Journal of Chemical Physics·Axel D Becke, Erin R Johnson
Jul 30, 2005·The Journal of Chemical Physics·Erin R Johnson, Axel D Becke
Oct 22, 2005·The Journal of Chemical Physics·Hermann StollPeter Fulde
Oct 29, 2005·The Journal of Chemical Physics·Axel D Becke, Erin R Johnson
Jan 18, 2006·The Journal of Chemical Physics·Axel D Becke, Erin R Johnson
May 13, 2006·The Journal of Chemical Physics·Erin R Johnson, Axel D Becke
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Oct 2, 2007·The Journal of Chemical Physics·Axel D Becke, Erin R Johnson
Oct 24, 2007·The Journal of Chemical Physics·Axel D Becke, Erin R Johnson
Jun 4, 2008·Physical Review Letters·John P PerdewKieron Burke
Sep 12, 2008·Journal of Computational Chemistry·Vincenzo BaroneAndrea Vittadini
Mar 5, 2009·Physical Review Letters·Alexandre Tkatchenko, Matthias Scheffler
Apr 7, 2010·Physical Review Letters·Leonardo SpanuGiulia Galli
Mar 4, 2011·Journal of Computational Chemistry·Stefan GrimmeLars Goerigk
Feb 25, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·D C LangrethT Thonhauser
Sep 30, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Paolo GiannozziRenata M Wentzcovitch
Dec 24, 2011·The Journal of Chemical Physics·Erin R Johnson
Jan 4, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·John F Dobson, Tim Gould
Jan 28, 2012·The Journal of Chemical Physics·Felix O Kannemann, Axel D Becke
Aug 1, 2009·Journal of Applied Crystallography·Saulius GražulisArmel Le Bail
Apr 14, 2009·Journal of Chemical Theory and Computation·Felix O Kannemann, Axel D Becke
May 1, 2005·Journal of Chemical Theory and Computation·Yan Zhao, Donald G Truhlar

❮ Previous
Next ❯

Citations

Aug 2, 2012·Physical Chemistry Chemical Physics : PCCP·Alberto Otero-de-la-RozaJulia Contreras-García
Feb 15, 2013·The Journal of Chemical Physics·A Otero-de-la-Roza, Erin R Johnson
Jun 8, 2013·The Journal of Chemical Physics·Fabien Tran, Jürg Hutter
May 17, 2014·The Journal of Chemical Physics·Alberto Otero-de-la-RozaErin R Johnson
May 17, 2014·The Journal of Chemical Physics·Alberto AmbrosettiAlexandre Tkatchenko
Aug 17, 2012·The Journal of Chemical Physics·A Otero-de-la-Roza, Erin R Johnson
Jun 8, 2013·The Journal of Chemical Physics·A Otero-de-la-Roza, Erin R Johnson
Dec 11, 2013·The Journal of Chemical Physics·Erin R JohnsonGino A DiLabio
Aug 3, 2014·The Journal of Chemical Physics·Kamal SharkasBartolomeo Civalleri
Nov 20, 2015·Journal of Chemical Theory and Computation·Davide PrestiCarlo Adamo
Nov 20, 2015·Journal of Chemical Theory and Computation·A Otero-de-la-RozaGino A DiLabio
Nov 20, 2015·Journal of Chemical Theory and Computation·A Otero-de-la-RozaJulio Zukerman-Schpector
Jun 12, 2014·Angewandte Chemie·Alberto Otero-de-la-RozaErin R Johnson
Mar 24, 2016·Chemical Reviews·Gregory J O Beran
May 15, 2015·Journal of Computational Chemistry·Raffaella DemichelisFabrizio Nestola
Nov 18, 2015·Journal of Chemical Theory and Computation·A Otero-de-la-Roza, Erin R Johnson
Jul 9, 2016·The Journal of Chemical Physics·Martin StöhrReinhard J Maurer
Apr 12, 2014·Physical Chemistry Chemical Physics : PCCP·Stephen G DaleErin R Johnson
Jun 3, 2016·Journal of Chemical Theory and Computation·Matthew S ChristianErin R Johnson
Jun 1, 2016·Journal of Chemical Theory and Computation·A Otero-de-la-RozaErin R Johnson
Aug 4, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Anthony M ReillyColin R Groom
Dec 17, 2016·The Journal of Physical Chemistry. a·Christian TantardiniEnrico Benassi
Dec 16, 2016·Journal of Chemical Theory and Computation·Sarah R WhittletonErin R Johnson
May 5, 2017·Physical Chemistry Chemical Physics : PCCP·Stephen G Dale, Erin R Johnson
Jul 29, 2017·Journal of the American Chemical Society·Mark T GreinerRobert Schlögl
Sep 28, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Oliviero AndreussiStefano Baroni
Nov 8, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·I A Fedorov
Apr 15, 2020·Physical Chemistry Chemical Physics : PCCP·A Otero-de-la-RozaErin R Johnson
Jun 14, 2019·Chemical Society Reviews·Martin StöhrAlexandre Tkatchenko
Aug 11, 2020·The Journal of Chemical Physics·A Otero-de-la-Roza, Erin R Johnson
Aug 5, 2017·Materials·Fernando Izquierdo-RuizJose Manuel Recio
Nov 13, 2019·Journal of Molecular Modeling·Alfonso Hernández-LagunaClaro Ignacio Sainz-Díaz
Jul 14, 2020·Physical Chemistry Chemical Physics : PCCP·Alastair J Price, Erin R Johnson
Jun 1, 2015·Chemical Science·Anthony M Reilly, Alexandre Tkatchenko
Oct 4, 2017·Physical Chemistry Chemical Physics : PCCP·Stephen G Dale, Erin R Johnson
Jul 26, 2019·Chemical Science·D Santamaría-PérezA Otero-de-la-Roza
Oct 25, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·P GiannozziS Baroni
Apr 10, 2018·Chemical Science·Emilia A CarbonioTravis E Jones

❮ Previous
Next ❯

Software Mentioned

RPA
ACFDT
atompaw
LIBXC
Quantum ESPRESSO
XDM

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

The Journal of Chemical Physics
Felix O Kannemann, Axel D Becke
The Journal of Chemical Physics
Axel D Becke, Erin R Johnson
The Journal of Chemical Physics
A Otero-de-la-Roza, Erin R Johnson
The Journal of Chemical Physics
A Otero-de-la-Roza, Erin R Johnson
© 2021 Meta ULC. All rights reserved