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Diverse edge states of nanoribbons and excitonic insulator states of the monolayer Ta2Ni3Te5
Hong Tang, Jiang Wei, Gabor I. Csonka +1
Ta2Ni3Te5, a layered transition metal chalcogenide with quasi-one-dimensional electronic states, exhibits rich topological and correlated phenomena. Using first-principles calculat…
Molecule-surface interaction from van der Waals-corrected semilocal density functionals: the example of thiophene on transition-metal surfaces
Santosh Adhikari, Hong Tang, Bimal Neupane +2
Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ r…
Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
Jianwei Sun, Bing Xiao, Yuan Fang +6
Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (G…
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
John P. Perdew, Adrienn Ruzsinszky, Gabor I. Csonka +2
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient appro…
Assessing the Performance of Recent Density Functionals for Bulk Solids
Gabor I. Csonka, John P. Perdew, Adrienn Ruzsinszky +5
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and…
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew, Adrienn Ruzsinszky, Gabor I. Csonka +5
Successful modern generalized gradient approximations (GGA's) are biased toward atomic energies. Restoration of the first-principles gradient expansion for exchange over a wide ran…