Related papers: Efficient molecular density functional theory usin…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
An overview of several recent developments in density functional theory for classical inhomogeneous liquids is given. We show how Levy's constrained search method can be used to derive the variational principle that underlies density…
Density functional theory stems from the Hohenberg-Kohn-Sham-Mermin (HKSM) theorem in the grand canonical ensemble (GCE). However, as recent work shows, although its extension to the canonical ensemble (CE) is not straightforward, work in…
We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…
We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on the example of the pyrophylite clay. After presenting the…
We present a modification to our recently published SAFT-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
A central aim of multiscale modeling is to use results from the Schr\"odinger Equation to predict phenomenology on length scales that far exceed those of typical molecular correlations. In this work, we present a new approach rooted in…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
The extraction of inhomogeneous 3-dimensional densities around tagged solutes from molecular simulations is known to have a very high computational cost because this is traditionally performed by collecting histograms, with each discrete…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
Many approximations within density-functional theory spuriously predict that a many-electron system can dissociate into fractionally charged fragments. Here, we revisit the case of dissociated diatomic molecules, known to exhibit this…
Density functional theory is usually formulated in terms of the density in configuration space. Functionals of the momentum-space density have also been studied, and yet other densities could be considered. We offer a unified view from a…
Various solutions of the kinetic equation for the equilibrium of a gravitating sphere of uniform density with a quadratic gravitational potential and a linear dependence of gravitational force on radius are examined. New analytic solutions…
We use a version of the density functional theory to study the solvation force between two plates modified with a tethered layer of chains. The chains are built of tangentially jointed charged spherical segments. The plates are immersed in…
We present a generalization of the black hole solution with spherical symmetry already known in the literature for $N$-dimensional $F(R)$ gravity with a conformally invariant Maxwell field and constant scalar curvature $R$. This solution…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…