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Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

Journal Article · · Physical Review. X

Not Available

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
SC0012575
OSTI ID:
1328724
Journal Information:
Physical Review. X, Journal Name: Physical Review. X Journal Issue: 4 Vol. 6; ISSN PRXHAE; ISSN 2160-3308
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (89)

Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
van der Waals corrected density functional calculations of the adsorption of benzene on the Cu (111) surface journal October 2014
Left-right and dynamic correlation journal January 2002
Electron correlation methods based on the random phase approximation journal January 2012
The exchange-correlation energy of a metallic surface journal December 1975
Interactions of UV photons and low energy electrons with chemisorbed benzene on Ag(111) journal November 1990
A diffuse LEED study of the adsorption structure of disordered benzene on Pt(111) journal June 1991
A fifth-order perturbation comparison of electron correlation theories journal May 1989
Atomic structure of monolayer graphite formed on Ni(111) journal March 1997
Chemisorption of benzene on Pt (1 1 1) surface: A DFT study with van der Waals interaction journal September 2015
First-principles study of benzene on noble metal surfaces: Adsorption states and vacuum level shifts journal September 2009
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus journal November 2015
Graphene-Like Two-Dimensional Materials journal January 2013
Adsorption of Benzene on Copper, Silver, and Gold Surfaces journal May 2006
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules journal August 2009
The Entropies of Adsorbed Molecules journal October 2012
Identification of Adsorbed Phenyl (C 6 H 5 ) Groups on Metal Surfaces:  Electron-Induced Dissociation of Benzene on Au(111) journal September 2001
Calorimetric Measurement of the Heat of Adsorption of Benzene on Pt(111) journal September 2004
Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions journal September 2013
Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene journal March 2013
The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets journal April 2013
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional journal June 2016
Scaling laws for van der Waals interactions in nanostructured materials journal August 2013
Electronics and optoelectronics of two-dimensional transition metal dichalcogenides journal November 2012
Improved interaction energy benchmarks for dimers of biological relevance journal January 2010
Integrated X-ray photoelectron spectroscopy and DFT characterization of benzene adsorption on Pt(111), Pt(355) and Pt(322) surfaces journal January 2013
State-of-the-art correlated ab initio potential energy curves for heavy rare gas dimers: Ar2, Kr2, and Xe2 journal July 2003
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions journal November 2006
Basis set consistent revision of the S22 test set of noncovalent interaction energies journal April 2010
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Nonlocal van der Waals density functional: The simpler the better journal December 2010
Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces journal August 2011
Benzene adsorption on Cu(111): Formation of a stable bilayer journal November 1994
Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional journal November 1997
Gedanken densities and exact constraints in density functional theory journal May 2014
Testing several recent van der Waals density functionals for layered structures journal August 2014
Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions journal January 2015
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V journal February 2015
Left-right correlation energy journal March 2001
Accurate ab initio potential for argon dimer including highly repulsive region journal August 2005
van der Waals forces in density functional theory: a review of the vdW-DF method journal May 2015
Chemical accuracy for the van der Waals density functional journal December 2009
Are we van der Waals ready? journal October 2012
Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response journal May 2013
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism journal May 1976
Special points for Brillouin-zone integrations journal June 1976
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Ab initio calculation of ground-state properties of rare-gas crystals journal September 1999
Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids journal March 2010
Van der Waals density functional: An appropriate exchange functional journal April 2010
Long-range van der Waals attraction and alkali-metal lattice constants journal June 2010
Higher-accuracy van der Waals density functional journal August 2010
Van der Waals density functionals applied to solids journal May 2011
Graphene on Ni(111): Strong interaction and weak adsorption journal November 2011
van der Waals density functional for solids journal October 2012
Nonlocal van der Waals density functional made simple and efficient journal January 2013
Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding journal February 2013
Analysis of van der Waals density functional components: Binding and corrugation of benzene and C 60 on boron nitride and graphene journal May 2013
Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results journal June 2013
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional journal January 2014
van der Waals density functional made accurate journal March 2014
More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme journal May 2016
mBEEF-vdW: Robust fitting of error estimation density functionals journal June 2016
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal February 2009
Nonlocal van der Waals Density Functional Made Simple journal August 2009
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes journal August 2009
Dispersive and Covalent Interactions between Graphene and Metal Surfaces from the Random Phase Approximation journal October 2011
van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations journal June 2012
Accurate and Efficient Method for Many-Body van der Waals Interactions journal June 2012
Van der Waals Coefficients for Nanostructures: Fullerenes Defy Conventional Wisdom journal December 2012
Understanding and Reducing Errors in Density Functional Calculations journal August 2013
Density Functionals that Recognize Covalent, Metallic, and Weak Bonds journal September 2013
Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional journal April 2015
Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals journal July 2015
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry journal August 2016
Generalized Gradient Approximation Made Simple journal October 1996
Van der Waals Density Functional for General Geometries journal June 2004
Asymptotics of the Dispersion Interaction: Analytic Benchmarks for van der Waals Energy Functionals journal February 2006
Exploration for Two-Dimensional Electrides via Database Screening and Ab Initio Calculation journal August 2014
Quantum Monte Carlo simulations of solids journal January 2001
Electric Field Effect in Atomically Thin Carbon Films journal October 2004
Wavelike charge density fluctuations and van der Waals interactions at the nanoscale journal March 2016
Why Density Functionals Should Not Be Judged Primarily by Atomization Energies journal January 2016
Theoretical study of the adsorption of benzene on coinage metals journal January 2014

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