Related papers: On the Kohn-Sham Approach to Time-Dependent Proble…

We consider the extension of the standard single-determinant Kohn-Sham method to the case of a multiconfiguration trial wavefunction. By applying the rigorous Kohn-Sham method to this case, we construct the proper interacting and…

The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about $v$-representability nor functional differentiability. The formulation provides a natural framework…

Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…

We present a novel representation of coupled matter-photon systems that allows the application of many-body methods developed for purely fermionic systems. We do so by rewriting the original coupled light-matter problem in a…

We present a broadly-applicable, physically-motivated first-principles approach to determining the fundamental gap of finite systems. The approach is based on using a range-separated hybrid functional within the generalized Kohn-Sham…

This note is intended for expanding the details on the derivation and properties of density functional theory, in hope to make them more systematic, better motivated, and step-by-step for readers new to the domain. The note starts with…

Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…

In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…

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 inverse Kohn-Sham (KS) problem seeks a local effective potential whose noninteracting ground state reproduces a prescribed electron density. Existing inversion formulations are often expressed in disparate languages, including reduced…

We present analytic expressions for the exact density functional and Kohn-Sham Hamiltonian of simple tight-binding models of correlated electrons. These are the single- and double-site versions of the Anderson, Hubbard and spinless fermion…

As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…

The grand canonical density functional theory for inhomogeneous systems of interacting bosons is developed in the effective action approach. The Legendre transform of the generating functional for Green's functions is used to define the…

We apply the time-dependent current-density functional theory to the study of the relaxation of a closed many-electron system evolving from an non-equilibrium initial state. We show that the self-consistent unitary time evolution generated…

The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is…

One route to numerically propagating quantum systems is time-dependent density functional theory (TDDFT). The application of TDDFT to a particular system's time evolution is predicated on $V$-representability which we have analyzed in a…

In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master-equation with the well-known time-dependent density functional theory. The…

We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…

We obtain the exact Kohn-Sham potentials $V_{\mathrm{KS}}$ of time-dependent density-functional theory for 1D Hubbard chains, driven by a d.c.\ external field, using the time-dependent electron density and current density obtained from…

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…