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The recently developed hypercomplex Kohn-Sham (HCKS) theory shows great potential to overcome the static/strong correlation issue in density functional theory (DFT), which highlights the necessity of further exploration of the HCKS theory…
Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
Quantum embedding theories are playing an increasingly important role in bridging different levels of approximation to the many body Schr\"odinger equation in physics, chemistry and materials science. In this paper, we present a linear…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
For some insulators we present a procedure to determine an electronic density leading to a lower energy than that of the Kohn-Sham ground state.
We present a density-functional theory for the one dimensional harmonically trapped Bose-Fermi mixture with repulsive contact interactions. The ground state density distribution of each component is obtained by solving the Kohn-Sham…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
Reduced-density-matrix-functional theory is applied to open-shell systems. We introduce a spin-restricted formulation by appropriately expressing approximate correlation-energy functionals in terms of spin-dependent occupation numbers and…
Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…
The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…
We discuss the mechanisms of unconventional superconductivity and superfluidity in 3D and 2D fermionic systems with purely repulsive interaction at low densities. We construct phase diagrams of these systems and find the areas of the…
This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that…
In the unitary regime, fermions interact strongly via two-body potentials that exhibit a zero range and a (negative) infinite scattering length. The energy density is proportional to the free Fermi gas with a proportionality constant $\xi$.…
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…
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 new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…
Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which relies on approximations to the interacting wave function…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
The principles of density-functional theory are studied for finite lattice systems represented by graphs. Surprisingly, the fundamental Hohenberg-Kohn theorem is found void in general, while many insights into the topological structure of…