Related papers: Current Developments in Nuclear Density Functional…

A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…

Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) [Senjean and Fromager, Phys. Rev. A 98, 022513 (2018)] are presented. Unlike the original formulation of the theory, these variants allow for the…

For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…

Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…

In this paper we perform a Quantal Density Functional Theory (Q-DFT) study of the Hydrogen molecule in its ground state.

In recent years impressive progress has been made in the development of highly accurate energy density functionals, which allow to treat medium-heavy nuclei. In this approach one tries to describe not only the ground state but also the…

Electromagnetic interactions serve as essential probes for studying and testing our understanding of the atomic nucleus, as they reveal emergent properties across the nuclear chart. We analyse their corresponding observables, which relate…

Density functional theory (DFT) is applied to atomic spectra under perturbations of superfluid liquid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the impurity atom, and the electronic DFT is…

A nuclear density functional can be used to find the binding energy and shell structure of nuclei and the energy gap in superconducting nuclear matter. In this paper, we study the possible application of a nuclear density functional theory…

Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…

Ground-state electronic structure calculations using Kohn-Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of quantum chemistry and condensed matter…

We examine the out-of-equilibrium dynamical evolution of density profiles of ultrasoft particles under time-varying external confining potentials in three spatial dimensions. The theoretical formalism employed is the dynamical density…

Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme…

This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…

Dynamical density functional theory (DDFT) is a powerful variational framework to study the nonequilibrium properties of colloids by only considering a time-dependent one-body number density. Despite the large number of recent successes,…

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…

With the advent of new synthesis and large-scale production technologies, nanostructured gas-adsorbent materials (GAM) like carbon nanocomposites and metal-organic frameworks are becoming increasingly more influential in our everyday lives.…

This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…

The developments of quantum computing algorithms and experiments for atomic scale simulations have largely focused on quantum chemistry for molecules, while their application in condensed matter systems is scarcely explored. Here we present…