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Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 04/2012, Volume 85, Issue 15
The modified Becke-Johnson exchange potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)] (TB-mBJ) yields very accurate electronic band... 
PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | RUS2 | MATERIALS SCIENCE, MULTIDISCIPLINARY | DENSITY-FUNCTIONAL APPROXIMATIONS | BAND-GAPS | HARTREE-FOCK
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 08/2010, Volume 82, Issue 8
The screened exchange (SX) hybrid functional, which mixes a Thomas-Fermi screened Hartree-Fock exchange into the local-density approximation (LDA), is applied... 
HFO2 | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | HARTREE-FOCK | DIELECTRIC FUNCTION | INSULATORS | 1ST-PRINCIPLES CALCULATIONS | ENERGY-BANDS | PARTICLE BAND-STRUCTURE | GAPS | ELECTRONIC-STRUCTURE
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2011, Volume 135, Issue 14, pp. 144105 - 144105-11
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 06/2014, Volume 16, Issue 28, pp. 14378 - 14387
The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a... 
Exchange | Discontinuity | Electronic structure | Approximation | Functionals | Electron transfer | Derivatives | Failure
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 02/2020, Volume 120, Issue 4, p. n/a
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 6/2014, Volume 16, Issue 28, pp. 14378 - 14387
The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a... 
DENSITY FUNCTIONALS | SHAM ORBITAL ENERGIES | DATABASE | GENERALIZED-GRADIENT-APPROXIMATION | THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BARRIER HEIGHTS | INHOMOGENEOUS ELECTRON-GAS | HARTREE-FOCK | COORDINATE-SPACE MODEL | ATOM
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2005, Volume 123, Issue 16, p. 161103
By incorporating kinetic-energy density in a balanced way in the exchange and correlational functionals and removing self-correlation effects, we have designed... 
DENSITY FUNCTIONALS | ADIABATIC CONNECTION | ELECTRON-GAS | THERMOCHEMICAL KINETICS | MODELS | BEHAVIOR | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | HARTREE-FOCK | GENERALIZED GRADIENT APPROXIMATION | HYBRID META
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2003, Volume 119, Issue 6, pp. 2943 - 2946
The electrostatic attraction between the separated charges in long-range excited charge-transfer states originates from the non-local Hartree-Fock exchange... 
CORRECT ASYMPTOTIC-BEHAVIOR | APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ENERGIES | HARTREE-FOCK | MOLECULES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2014, Volume 141, Issue 12, p. 124114
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2005, Volume 122, Issue 23, p. 234102
Present local and semilocal functionals show significant errors, for instance, in the energetics of small molecules and in the description of band gaps. One... 
MOLECULAR CALCULATIONS | ATOMS ALUMINUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ULTRASOFT PSEUDOPOTENTIALS | CHEMISTRY, PHYSICAL | ELECTRON-AFFINITIES | TOTAL-ENERGY CALCULATIONS | COMPUTATION | HARTREE-FOCK | GAUSSIAN-BASIS SETS | GENERALIZED GRADIENT APPROXIMATION | PREDICTION
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 9/2018, Volume 137, Issue 9, pp. 1 - 4
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2018, Volume 14, Issue 1, pp. 180 - 190
We present a new analysis of exchange and dispersion effects for calculating halogen-bonding interactions in a wide variety of complex dimers (69 total) within... 
HARTREE-FOCK MODEL | EXCITATIONS | DNA | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | STATE | ADAPTED PERTURBATION-THEORY | DENSITY-FUNCTIONAL THEORY | RANGE-SEPARATED DFT | INTERMOLECULAR INTERACTIONS | GEOMETRY | Chemistry | Physics
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 12/2016, Volume 116, Issue 24, pp. 1882 - 1890
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2008, Volume 128, Issue 19, p. 194105
We propose a general model for the spherically averaged exchange hole corresponding to a generalized gradient approximation (GGA) exchange functional.... 
CHEMISTRY, PHYSICAL | ENERGY | DENSITY-FUNCTIONAL THERMOCHEMISTRY | HARTREE-FOCK | SOLIDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Models, Theoretical | Thermodynamics | Algorithms | Models, Chemical | Computer Simulation | Entropy | Software | Models, Statistical | Chemistry, Physical - methods | Theoretical Methods and Algorithms
Journal Article