Related papers: Comment on "Generalization of the Kohn-Sham system…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
Reduced density-matrix functional theory (RDMFT) provides a variational route to electronic correlations beyond conventional density-functional approximations, but explicit evaluations of density-matrix functionals still scale exponentially…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
The possible compatibility of density matrices for single-party subsystems is described by linear constraints on their respective spectra. Whenever some of those quantum marginal constraints are saturated, the total quantum state has a…
The increasing interest in the Mueller density-matrix-functional theory has led us to a systematic mathematical investigation of its properties. This functional is similar to the Hartree-Fock functional, but with a modified exchange term in…
Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) degeneracies between occupied and…
Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two…
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a…
Recently we proposed an information entropy based method for electronic structure calculations within the density-matrix functional theory(DMFT) (Phys. Rev. Lett. 128, 013001), dubbed as $i$-DMFT. Comments have been raised regarding the…
Our recent theory (Ref. 1) enables us to choose arbitrary quantities as the basic variables of the density functional theory. In this paper we apply it to several cases. In the case where the occupation matrix of localized orbitals is…
Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strongly correlated Hubbard-type models within density-functional theory. In contrast to previous studies, the density is fully parametrized by…
The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT). This theory enables the calculation of all…
Macroscopic fields like electromagnetic, MHD, acoustic or gravitational waves are usually described by classical wave equations with possible additional damping terms and coherent sources. The aim of this paper is to develop a complete…
Seniority-zero geminal wavefunctions are known to capture bond-breaking correlation. Among this class of wavefunctions, Richardson-Gaudin states stand out as they are eigenvectors of a model Hamiltonian. This provides a clear physical…
This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…