Related papers: On the Kohn--Sham density response in a localized …
The standard way to calculate the Kohn-Sham orbitals utilizes an approximation of the potential. The approximation consists in a projection of the potential into a finite subspace of basis functions. The orbitals, calculated with the…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
Direct minimization method on the complex Stiefel manifold in Kohn-Sham density functional theory is formulated to treat both finite and extended systems in a unified manner. This formulation is well-suited for scenarios where…
The liquid regime equation of state of silicon dioxide SiO$_2$ is calculated via quantum molecular dynamics in the density range 5 to 15 g/cc and with temperatures from 0.5 to 100 eV, including the $\alpha$-quartz and stishovite phase…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to…
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the…
We present in detail the formulation of the ab initio theory we have developed for the calculation of the macroscopic second-order susceptibility $\chi^{(2)}$. We find a general expression for $\chi^{(2)}$ valid for any fields, containing…
In this article, we consider the extended Kohn-Sham model for atoms subjected to cylindrically-symmetric external potentials. The variational approximation of the model and the construction of appropriate discretization spaces are detailed…
A recently developed formalism in which Kohn-Sham calculations are combined with an ``average pair density functional theory'' is reviewed, and some new properties of the effective electron-electron interaction entering in this formalism…
We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wavepacket of non-zero crystal momentum added to a ground-state model semiconductor.…
We calculate the orbital magnetic susceptibility $\chi_{\mathrm{orb}}$ for an 8-band tight-binding model of gapless and gapped graphene using Green's functions. Analogously, we study $\chi_{\mathrm{orb}}$ for a $\mathrm{MoS_2}$ 12-band…
In this work we consider the $N$-body Hamiltonian describing the microscopic structure of a quantum gas of almost-bosonic anyons. This description includes both extended magnetic flux and spin-orbit/soft-disk interaction between the…
The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…
The density functional theory originally developed by Hohenberg, Kohn and Sham provides a rigorous conceptual framework for dealing with inhomogeneous interacting Fermi systems. We extend this approach to deal with inhomogeneous interacting…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
An effective action approach to Kohn-Sham density functional theory is used to illustrate how the exact Green's function can be calculated in terms of the Kohn-Sham Green's function. An example based on Skyrme energy functionals shows that…
The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…