Related papers: Density functional scheme for calculating the pair…
Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like…
We calculate the ground state energies of a system of two dipolar fermions trapped in a harmonic oscillator potential. The dipoles are assumed to be aligned parallel to each other. We perform the calculations of ground state energy as a…
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
One key issue in the probability density function (PDF) approach for disperse two-phase turbulent flows is to close the diffusion term in the phase space. This study aimed to derive a kinetic equation for particle dispersion in turbulent…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean-field theory require choices, including selection of variable (charge vs spin density) for the…
We put forward a general procedure to obtain an approximate free energy density functional for any hard-core lattice gas, regardless of the shape of the particles, the underlying lattice or the dimension of the system. The procedure is…
This work presents a microscopic study of dissipation in fission dynamical evolutions with the time-dependent Hartree-Fock+BCS method in terms of energy dependence and pairing dependence. The friction coefficients and dissipation energies…
Coupled-cluster calculations of static electronic dipole polarizabilities for 145 organic molecules are performed to create a reference data set. The molecules are composed from carbon, hydrogen, nitrogen, oxygen, fluorine, sulfur,…
Coordinate scaling of each spin density separately is considered in spin density functional theory. A virial theorem relates the spin-scaled correlation energy to the spin-scaled correlation potentials. An adiabatic connection formula…
Stochastic density functional theory is applied to analyze the conductivity of strong two species electrolytes at arbitrary field strengths. The corresponding stochastic equations for the density of the electrolyte species are solved by…
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…
The functional renormalization group method is used to take into account the vacuum polarization around localized bound states generated by external potential. The application to Atomic Physics leads to improved Hartree-Fock and Kohn-Sham…
In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly-correlated systems. On the other hand, single-reference methods such as configuration interaction or…
We present a numerical study of a trapped binary Bose-condensed gas by solving the corresponding Hartree-Fock equations. The density profile of the binary Bose gas is solved with a harmonic trapping potential as a function of temperature in…
We calculate the Hartree-Fock energy of a density-wave in a spin polarized two-dimensional electron gas using a short-range repulsive interaction. We find that the stable ground state for a short-range potential is always either the…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
A bivariate perspective on Kohn-Sham density functional theory is proposed, treating potential and density as simultaneous independent variables, and used to make fruitful connection between Lieb's rigorous foundational framework and…