Related papers: Comparative study of semilocal density functionals…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
We develop numerical methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta…
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reasonably successful to carry out such calculations and…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
The strongly constrained and appropriately normed (SCAN) semilocal density functional [J. Sun, A. Ruzsinszky, J. P. Perdew \textit{Phys. Rev. Lett.} {\bf 115}, 036402 (2015)] obeys all 17 known exact constraints for…
Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE)…
The positive definite Kohn-Sham kinetic energy(KS-KE) density plays crucial role in designing semilocal meta generalized gradient approximations(meta-GGAs) for low dimensional quantum systems. It has been rigorously shown that near nucleus…
Range separated hybrid density functionals are very successful in describing a wide range of molecular and solid state properties accurately. Range separated hybrid functionals are designed from spherically averaged or system averaged…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…
We test Laplacian-level meta-generalized gradient approximation (meta-GGA) non-interacting kinetic energy functionals based on the fourth-order gradient expansion (GE4). We consider several well known Laplacian-level meta-GGAs from…
Following Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated using several density functional approximations within the…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
In recent work, generalized gradient approximations (GGA's) have been constructed from the energy density of the Airy gas for exchange but not for correlation. We report the random phase approximation (RPA) conventional correlation energy…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
Successful modern generalized gradient approximations (GGA's) are biased toward atomic energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
We study the uniform electron gas with a gap model in the context of density functional theory. Based on this analysis, we construct two local gap models that realize generalized gradient approximation (GGA) correlation functionals…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA…
The Kohn-Sham gaps of density functional theory (DFT) obtained in terms of local density approximation (LDA) or generalized gradient approximation (GGA) cannot be directly linked to the fundamental gaps of semiconductors, but in engineering…