Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
Projector augmented-wave method
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journal
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December 1994 |
Hybrid functionals based on a screened Coulomb potential
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journal
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May 2003 |
Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators
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journal
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April 2006 |
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
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November 2005 |
Effective local potentials for orbital-dependent density functionals
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August 2006 |
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
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August 2012 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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journal
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January 1999 |
Quasiparticle energies for cubic BN, BP, and BAs
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journal
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April 1991 |
Proof that in density-functional theory
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journal
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December 1978 |
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
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journal
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December 1982 |
Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
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journal
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July 2009 |
Relativistic calculations on the adsorption of CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation
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journal
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November 1997 |
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
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journal
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June 2006 |
Energetics of polymorphs in density functional theory
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journal
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January 2016 |
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
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January 2013 |
Ab initiomolecular dynamics for liquid metals
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journal
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January 1993 |
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
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June 2009 |
Quadratic integration over the three-dimensional Brillouin zone
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journal
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September 1991 |
Exchange potential from the common energy denominator approximation for the Kohn–Sham Green’s function: Application to (hyper)polarizabilities of molecular chains
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April 2002 |
Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting
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journal
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April 2014 |
Self-Consistent Equations Including Exchange and Correlation Effects
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journal
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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 |
A multicenter numerical integration scheme for polyatomic molecules
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journal
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February 1988 |
Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory
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journal
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May 2012 |
Correlated optimized effective-potential treatment of the derivative discontinuity and of the highest occupied Kohn-Sham eigenvalue: A Janak-type theorem for the optimized effective-potential model
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February 1999 |
Generalized Kohn-Sham schemes and the band-gap problem
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journal
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February 1996 |
Electronic structure of CuCl1–x Br x solid solutions: First-principles calculations in the meta-GGA approximation
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journal
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October 2015 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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journal
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July 1996 |
Determination of Kohn–Sham effective potentials from electron densities using the differential virial theorem
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October 2012 |
Special points for Brillouin-zone integrations
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June 1976 |
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
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journal
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August 1965 |
Exchange functionals and potentials
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journal
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January 1996 |
Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory
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journal
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January 1992 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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journal
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October 1996 |
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
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journal
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April 2008 |
The effective local potential method: Implementation for molecules and relation to approximate optimized effective potential techniques
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journal
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February 2007 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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May 1994 |
Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory
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December 2014 |
Inhomogeneous Electron Gas
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journal
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November 1964 |
Optimized Slater-type basis sets for the elements 1-118
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May 2003 |
Optimized effective atomic central potential
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July 1976 |
A Simplification of the Hartree-Fock Method
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February 1951 |
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
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journal
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September 2003 |
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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journal
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April 2008 |
Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron
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journal
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June 1986 |
Calculation of semiconductor band gaps with the M06-L density functional
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February 2009 |
The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density
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November 2003 |
Efficient localized Hartree–Fock methods as effective exact-exchange Kohn–Sham methods for molecules
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October 2001 |
The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite
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May 2013 |
Precise density-functional method for periodic structures
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journal
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October 1991 |
A Variational Approach to the Unipotential Many-Electron Problem
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April 1953 |
Orbital structure of the Kohn-Sham exchange potential and exchange kernel and the field-counteracting potential for molecules in an electric field
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September 2001 |
Fundamentals of Semiconductors
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book
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January 2010 |
Semilocal density functional obeying a strongly tightened bound for exchange
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journal
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January 2015 |
Semiconductors: Data Handbook
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book
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January 2004 |
Exact Exchange Treatment for Molecules in Finite-Basis-Set Kohn-Sham Theory
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journal
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December 1999 |
Relativistic and core-relaxation effects on the energy bands of gallium arsenide and germanium
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January 1985 |
Application of 25 density functionals to dispersion-bound homomolecular dimers
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August 2004 |