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We study Bromine and Chlorine chemisorption on a Ag(100) surface, using a lattice-gas model and the quantum-mechanical Density Functional Theory (DFT) method. In this model the Br and Cl ions adsorb at the fourfold hollow sites of the…

The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…

Time-dependent density functional theory (TDDFT) simulations of transient core-level spectroscopies require a balanced treatment of both valence- and core-electron excitations. To this end, tuned range-separated hybrid exchange-correlation…

We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with…

Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic…

We find novel polar orders that yield electron (e-) and hole (h+) gas and depend on surface terminations, using density functional theory (DFT) that, unlike existing reports, relaxed all the ion positions of ATiO3 having spontaneous…

Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…

In this work, we investigate the relative importance of electronic and phononic energy dissipation during the molecular adsorption of CO on Cu(110). Initial sticking probabilities as a function of impact energy for CO impinging at normal…

Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…

Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a frequency-independent exchange-correlation kernel that limits applications to…

The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ…

The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…

We present a theory of electronic excitation energies and optical absorption spectra which incorporates energy-level renormalization and phonon-assisted optical absorption within a unified framework. Using time-independent perturbation…

The generator-coordinate method is a flexible and powerful reformulation of the variational principle. Here we show that by introducing a generator coordinate in the Kohn-Sham equation of density-functional theory, excitation energies can…

In order to describe the nonisothermal dynamics of two-phase flows or binary mixtures such as colloidal suspensions consisting of colloidal particles and solvent on a microscopic level, we derive a new extended dynamical density functional…

Employing the linear response Kubo formalism as implemented in a fully relativistic multiple-scattering Korringa-Kohn-Rostoker Green function method a systematic first-principles study based on density-functional theory (DFT) of the…

We formulate the Kohn-Sham equations for the fractional quantum Hall effect by mapping the original electron problem into an auxiliary problem of composite fermions that experience a density dependent effective magnetic field.…

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…

Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our comprehensive study of the electronic structure shows that…

Many computational models have been developed to predict the rates of atomic displacements in two-dimensional (2D) materials under electron beam irradiation. However, these models often drastically underestimate the displacement rates in 2D…