Related papers: A More Accurate Generalized Gradient Approximation…

We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…

Boltzmann transport calculations based on band structures generated with density functional theory (DFT) are often used in the discovery and analysis of thermoelectric materials. In standard implementations, such calculations require dense…

In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linearly through the pseudopotential. We discuss the accuracy and…

We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…

We construct a meta-generalized-gradient approximation which properly balances the nonlocality contributions to the exchange and correlation at the semilocal level. This non-empirical functional shows good accuracy for a broad palette of…

We derive and motivate a Laplacian-level, orbital-free meta-generalized-gradient approximation (LL-MGGA) for the exchange-correlation energy, targeting accurate ground-state properties of $sp$ and $sd$ metallic condensed matter, in which…

The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…

Orbital-Free Density Functional Theory (OFDFT) has re-emerged as a viable alternative to Kohn-Sham DFT, driven by recent advances in kinetic energy density functionals (KEDFs). Nonlocal (NL) KEDFs have significantly extended OFDFT's…

We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various semiconductors and insulators. The three hybrid functionals,…

Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient expansion of the exchange energy of density functional theory. This expansion can be applied both to large atoms and solid-state problems.…

We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of these metallic surfaces have technological or catalytic…

The strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) functional is a milestone achievement of electronic structure theory. Recently, a revised and restored form (r$^2$SCAN) has been…

Smooth, highly accurate analytical representations of Fermi-Dirac (FD) integral combinations important in free-energy density functional calculations are presented. Specific forms include those that occur in the local density approximation…

The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…

Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…

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…

We perform systematic density functional theory (DFT) calculations to assess the performance of various exchange-correlation potentials $V_{xc}$ in describing the chalcogenide GaM$_4$Q$_8$ lacunar spinels (M=Mo, V, Nb, Ta; Q=S, Se). We…

The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…

As local density approximation positron calculations systematically underestimate positron lifetimes when they are compared with their experimental counterparts, the generalized gradient approximation (GGA) for positrons was introduced in…

By using the quantum Ising chain as a test bed and treating the spin polarization along the external transverse field as the "generalized density", we examine the performance of different levels of density functional approximations parallel…