Related papers: A first-principles-based correlation functional fo…
Increasing interest in sustainable synthesis of ammonia, nitrates, and urea has led to an increase in studies of catalytic conversion between nitrogen-containing compounds using heterogeneous catalysts. Density functional theory (DFT) is…
Motivated by recent suggestions --to split the electron-electron interaction into a short-range part, to be treated within the density functional theory, and a long-range part, to be handled by other techniques-- we compute, with a…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
The $\vartheta$-MGGA class of density functionals is formally reformulated as Hessian-level meta-generalized gradient approximations (HL-MGGAs). In contrast to standard meta-GGAs that rely on the orbital-dependent kinetic-energy density or…
The main purpose of this paper is to derive a new perturbation theory (PT) that has converging series. Such series arise in the nonlocal scalar quantum field theory (QFT) with fractional power potential. We construct PT for the generating…
Two-point correlation functions of spin operators in the minimal models ${{\cal M}}_{p,p'}$ perturbed by the field $\Phi_{13}$ are studied in the framework of conformal perturbation theory. The first-order corrections for the structure…
We introduce an approximation to the short-range correlation energy functional with multide-terminantal reference involved in a variant of range-separated density-functional theory. This approximation is a local functional of the density,…
We consider the collective, long-wavelength charge excitations in correlated media in presence of short- and long-range forces. As an example for the case of a short-range interaction, we examine the two-dimensional Hubbard model within…
We present a novel method that appropriately handles both dynamical and static electron correlation in a balanced manner, using a perturbation theory on a spin-extended Hartree-Fock (EHF) wave function reference. While EHF is a suitable…
Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major…
The femtoscopic correlation function has been established in recent years as a high-precision tool for investigating hadron-hadron interactions and exotic states, providing stringent constraints on the dynamics of low-energy strong…
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with…
Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
We generalize the dynamical-mean field (DMFT) approximation by including into the DMFT equations some length scale via a (momentum dependent) ``external'' self-energy \Sigma_k. This external self-energy describes non-local dynamical…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…
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…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…