skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Screened van der Waals correction to density functional theory for solids

Journal Article · · Physical Review Materials
; ; ; ;

Sponsoring Organization:
USDOE
Grant/Contract Number:
FG02-07ER46431
OSTI ID:
1372420
Journal Information:
Physical Review Materials, Journal Name: Physical Review Materials Vol. 1 Journal Issue: 2; ISSN 2475-9953
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 19 works
Citation information provided by
Web of Science

References (58)

Generalized Gradient Approximation Made Simple journal October 1996
Calculation of the lattice constant of solids with semilocal functionals journal February 2009
Higher order multipole three-body van der Waals interactions and stability of rare gas solids journal March 1971
Nonlocal van der Waals density functional made simple and efficient journal January 2013
Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems journal April 2012
Exchange-hole dipole moment and the dispersion interaction revisited journal October 2007
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids journal June 2010
Frequency-dependent dielectric function of semiconductors with application to physisorption journal January 2017
van der Waals Interactions in Ionic and Semiconductor Solids journal December 2011
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal September 1976
Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes journal December 2016
Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs journal January 1999
Physical Adsorption: Theory of van der Waals Interactions between Particles and Clean Surfaces journal March 2014
Finite Elastic Strain of Cubic Crystals journal June 1947
A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations journal November 2016
Communication: Non-additivity of van der Waals interactions between nanostructures journal October 2014
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal February 2009
A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections journal May 2006
Critical analysis and extension of the Hirshfeld atoms in molecules journal April 2007
Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H 2 molecules on Cu(111), (100) and (110) surfaces journal October 2012
Roothaan-Hartree-Fock atomic wavefunctions journal September 1974
Functional designed to include surface effects in self-consistent density functional theory journal August 2005
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional journal June 2016
Tests of a ladder of density functionals for bulk solids and surfaces journal February 2004
Improved calculations of the complex dielectric constant of semiconductors journal September 1974
Assessing the performance of recent density functionals for bulk solids journal April 2009
Optical Constants of the Noble Metals journal December 1972
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections journal January 2008
van der Waals potentials and crystal energies of ionic compounds journal March 1974
van der Waals forces in the noble metals journal September 1975
Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model journal May 2001
Failure of Density Functional Dispersion Correction in Metallic Systems and Its Possible Solution Using a Modified Many-Body Dispersion Correction journal August 2016
Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes journal April 2015
Test of a nonempirical density functional: Short-range part of the van der Waals interaction in rare-gas dimers journal March 2005
Alkali Halides book January 2001
Van der Waals interaction between an atom and a solid surface journal March 1976
Universal features of the equation of state of solids journal March 1989
Accurate van der Waals coefficients from density functional theory journal December 2011
Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry journal August 2016
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions journal November 2006
Importance of dispersion in density functional calculations of cesium chloride and its related halides journal August 2013
Accurate and Efficient Method for Many-Body van der Waals Interactions journal June 2012
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids journal September 2003
Core polarization and the structure of simple metals journal May 1979
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional journal January 2014
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal April 2008
Ab initio molecular simulations with numeric atom-centered orbitals journal November 2009
Long-range van der Waals attraction and alkali-metal lattice constants journal June 2010
Empirical correction to density functional theory for van der Waals interactions journal January 2002
An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients journal April 1984
Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model journal August 2015
Reference-plane position for the atom-surface van der Waals interaction journal November 1984
Efficient integration for all-electron electronic structure calculation using numeric basis functions journal December 2009
Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability journal January 2016
Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids journal May 2016
Wave-Number-Dependent Dielectric Function of Semiconductors journal December 1962
Recent development of atom-pairwise van der waals corrections for density functional theory: From molecules to solids journal December 2015

Similar Records

Related Subjects