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Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2007, Volume 127, Issue 12, pp. 124105 - 124105-8
Two modifications of Gaussian-4 (G4) theory [ L. A. Curtiss , J. Chem. Phys. 126 , 084108 ( 2007 ) ] are presented in which second- and third-order perturbation theories are used in place of fourth-order perturbation theory... 
DENSITY-FUNCTIONAL THEORIES | GEOMETRIES | MODEL CHEMISTRY | COMPLETE BASIS-SET | CORRELATED MOLECULAR CALCULATIONS | THERMOCHEMISTRY | ZERO-POINT ENERGIES | ATOMS ALUMINUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMIZATION ENERGIES | CONVERGENCE
Journal Article
2009, 1. Aufl., ISBN 9780470373170, xii, 238
Demonstrates how anyone in math, science, and engineering can master DFT calculationsDensity functional theory (DFT... 
Quantum chemistry | Density functionals | Mathematical physics | Condensed Matter | Physics | SCIENCE
Book
The Journal of chemical physics, ISSN 1089-7690, 2012, Volume 136, Issue 15, pp. 150901 - 150901-9
Journal Article
Journal Article
Physical review letters, ISSN 1079-7114, 2015, Volume 115, Issue 19, p. 196403
We propose a continuum representation of the dynamical mean field theory, in which we were able to derive an exact overlap between the dynamical mean field theory and band structure methods... 
ENERGY | STRONGLY CORRELATED SYSTEMS | GROUND-STATE | PHYSICS, MULTIDISCIPLINARY | INFINITE DIMENSIONS | GAS | MANY-FERMION | ELECTRONIC-STRUCTURE CALCULATIONS | SPECTRA | Correlation | Band structure of solids | Lanthanides | Continuums | Density functional theory | Field theory | Representations | Counting | Physics - Strongly Correlated Electrons
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 09/2010, Volume 133, Issue 10, pp. 104107 - 104107-7
Journal Article
Applied surface science, ISSN 0169-4332, 2019, Volume 465, pp. 172 - 179
... (H2S, SO2, SOF2, and SO2F2). Due to the affluent active d electronic of Pd transition metal, the density functional theory has been used to analyze the adsorption properties of Pd(1 1 1... 
Surface adsorption | SF6 decomposition components | Pd(1 1 1) adsorbent | DFT calculations | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | Pd adsorbent | CHEMISTRY, PHYSICAL | MATERIALS SCIENCE, COATINGS & FILMS | SURFACES
Journal Article