Related papers: A study of accurate exchange-correlation functiona…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
We construct a Laplacian-level meta-generalized gradient approximation (meta-GGA) for the non-interacting (Kohn-Sham orbital) positive kinetic energy density $\tau$ of an electronic ground state of density $n$. This meta-GGA is designed to…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism.…
The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a function of its spin density $n$, leading…
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…
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…
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…
Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous polarization is a crucial ferroelectric property,…
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…
We introduce a computationally efficient screening for the Coulomb potential that also allows calculating approximated long-range exact exchange contributions with an accuracy similar to an explicit full-range evaluation of the exact…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of…
The existence of the critical point (CP) of strongly interacting matter is still an open problem. An extensive strong interactions program including a search of the CP and the study of the onset of deconfinement was started by the…
We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of beyond graphene compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly…
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We…
The exchange-correlation hole density of the infinitely stretched (dissociated) hydrogen molecule can be cast into a closed analytical form by using its exact wave function. This permits to obtain an explicit exchange-correlation energy…
We present here novel insight into exchange-correlation functionals in density functional theory, based on the viewpoint of optimal transport. We show that in the case of two electrons and in the semiclassical limit, the exact…