Generalized Gradient Approximation Made Simple
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October 1996 |
Calculation of the lattice constant of solids with semilocal functionals
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February 2009 |
Gradient expansion of the exchange energy from second-order density response theory
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December 1996 |
A density functional study of lithium bulk and surfaces
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January 1999 |
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
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July 2009 |
Reply to “Comment on ‘Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model’ ”
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January 2003 |
Van der Waals density functionals applied to solids
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May 2011 |
Elastic Constants of Silver and Gold
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August 1958 |
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
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November 2005 |
Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes
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December 2016 |
Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole
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May 1991 |
Low temperature elastic constants of potassium
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February 1965 |
Temperature Variation of the Elastic Constants of Cubic Elements. I. Copper
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May 1955 |
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
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January 1985 |
Engineering the Electronic Band Structure for Multiband Solar Cells
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January 2011 |
Finite Elastic Strain of Cubic Crystals
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June 1947 |
Improved hybrid functional for solids: The HSEsol functional
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January 2011 |
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
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December 1982 |
Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry
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December 2014 |
Elastic constants of palladium and -phase palladium hydride between 4 and 300 K
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August 1979 |
Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals
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August 2014 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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July 2007 |
Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations
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January 2001 |
Elastic Constants of LiF from 4.2°K to 300°K by Ultrasonic Methods
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June 1957 |
Tests of a ladder of density functionals for bulk solids and surfaces
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February 2004 |
Low‐Temperature Elastic Moduli of Aluminum
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February 1964 |
High-Level Correlated Approach to the Jellium Surface Energy, without Uniform-Gas Input
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January 2008 |
Meta-generalized gradient approximation for the exchange-correlation hole with an application to the jellium surface energy
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May 2006 |
Elastic Constants of Magnesium Oxide
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February 1971 |
Influence of polytypism on thermal properties of silicon carbide
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July 1996 |
Strongly Constrained and Appropriately Normed Semilocal Density Functional
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July 2015 |
Accurate surface energies from first principles
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March 2015 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors
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April 2012 |
Gaussian-basis LDA and GGA calculations for alkali-metal equations of state
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May 1998 |
Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals
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January 2011 |
Chlorine adsorption on the Cu(111) surface
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February 2000 |
Accurate van der Waals coefficients between fullerenes and fullerene-alkali atoms and clusters: Modified single-frequency approximation
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August 2016 |
Theoretical investigation of Na adsorption on the Al(111) surface
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July 1995 |
Long-Range van der Waals Interaction
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July 2013 |
Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model
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May 2001 |
Density-Matrix Expansion for an Effective Nuclear Hamiltonian
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May 1972 |
Predicting Band Gaps with Hybrid Density Functionals
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October 2016 |
Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes
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April 2015 |
Elastic Constants of the Alkali Halides at 4.2°K
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September 1967 |
Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
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November 2012 |
Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method
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July 2011 |
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
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September 2003 |
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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April 2008 |
Ab initio study of high pressure phase transition in GaN
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November 1994 |
Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model
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August 2015 |
Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
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October 2011 |
Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability
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January 2016 |
Temperature and pressure dependence of the single-crystal elastic constants of and natural lithium
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December 1977 |
Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
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May 2016 |