Related papers: Complexity Reduction in Density Functional Theory:…

A conceptual difficulty in formulating the density functional theory of the fractional quantum Hall effect is that while in the standard approach the Kohn-Sham orbitals are either fully occupied or unoccupied, the physics of the fractional…

We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…

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…

While quantum computers have shown significant promise for electronic structure calculations, their potential to accelerate density functional theory (DFT) calculations remains unclear. In this work, we present a qubit-efficient encoding…

This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…

A new framework is presented for evaluating the performance of self-consistent field methods in Kohn-Sham density functional theory. The aims of this work are two-fold. First, we explore the properties of Kohn-Sham density functional theory…

We propose to expand the territory of density functional theory to strongly correlated electrons by reformulating the Kohn-Sham scheme in the representation of fractionalized particles. We call it the ``KS* scheme.'' Using inhomogeneous…

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…

We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide…

A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…

We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose…

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…

A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…

In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…

Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…

Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have…

We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…

We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…

We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization. The proposed method treats both metallic and insulating materials in a single…

Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…