Related papers: Real-space Hubbard-corrected density functional th…

Multipolar expansions are a foundational tool for describing basis functions in quantum mechanics, many-body polarization, and other distributions on the unit sphere. Progress on these topics is often held back by complicated and competing…

Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…

By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist…

Density functional theory, when applied to systems with $T\neq 0$, is based on the grand canonical extension of the Hohenberg-Kohn-Sham theorem due to Mermin (HKSM theorem). While a straightforward canonical ensemble generalization fails,…

The inclusion of nucleonic exchange energy has been a long-standing challenge for the relativistic density functional theory (RDFT) in nuclear physics. We propose an orbital-dependent relativistic Kohn-Sham density functional theory to…

Hubbard-corrected density functional theory, denoted by DFT+U method, was developed to enable correct prediction of insulating properties for strongly-correlated electron systems. UO$_2$ is an example having O-$2p$, U-$6d$, and U-$5f$…

Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…

We proposed in Ref. [arXiv:1812.09285v2] a way to improve energy density functionals in the density functional theory based on the combination of the inverse Kohn-Sham method and the density functional perturbation theory. In this…

Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…

A stochastic minimization method for a real-space wavefunction, $\Psi({\bf r}_{1},{\bf r}_{2}\ldots{\bf r}_{n})$, constrained to a chosen density, $\rho({\bf r})$, is developed. It enables the explicit calculation of the Levy constrained…

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…

DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…

To apply the Hubbard-corrected density-functional theory for predicting some known materials' properties, the Hubbard parameters are usually so tuned that the calculations give results in agreement with some experimental data and then one…

We propose, analyze, and test new robust iterative solvers for systems of linear algebraic equations arising from the space-time finite element discretization of reduced optimality systems defining the approximate solution of hyperbolic…

An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

The evaluation of Fock exchange is often the computationally most expensive part of hybrid functional density functional theory calculations in a systematically improvable, complete basis. In this work, we employ a Tucker tensor based…

We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in a quadratic form, which can then be exactly solved. The theory can be constructed within the density functional theory framework,…

A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…

Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…