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Fluids in nanopores are of importance for many engineering applications, including energy storage in supercapacitors, hydrocarbons recovery from unconventional sources, or water desalination. Thermodynamic properties of fluids confined in…

We calculate density profiles of a simple model fluid in contact with a planar surface using density functional theory (DFT), in particular for the case where there is a vapour layer intruding between the wall and the bulk liquid. We apply…

The single-impurity Anderson model is studied within the i-DFT framework, a recently proposed extension of density functional theory (DFT) for the description of electron transport in the steady state. i-DFT is designed to give both the…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

An in-principle exact working equation to compute electronic affinity and ionization Fukui functions is derived within the $N$-centered (Nc) ensemble extension of density functional theory (DFT). It circumvents the kernel derivative…

Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…

We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…

A general formalism for the treatment of density fluctuations in Coulomb plasmas is presented and applied to the treatment of temperature relaxation in multi-component quantum plasmas when the separate components (electrons and ions) relax…

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 cast the problem of protein transfer free energy within the formalism of density functional theory (DFT), treating the protein as a source of external potential that acts upon the solvent. Solvent excluded volume, solvent-accessible…

Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…

A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…

Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…

Thermal properties of low-density neutron matter are investigated by determinantal quantum Monte Carlo lattice calculations on 3+1 dimensional cubic lattices. Nuclear effective field theory (EFT) is applied using the pionless single- and…

In traditional finite-temperature Kohn-Sham density functional theory (KSDFT), the well-known orbitals wall restricts the use of first-principles molecular dynamics methods at extremely high temperatures. However, stochastic density…

We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…

In this paper we continue our development of a dimensional perturbation theory (DPT) treatment of N identical particles under quantum confinement. DPT is a beyond-mean-field method which is applicable to both weakly and strongly-interacting…

Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…