Related papers: Restoring size consistency of approximate function…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…
The interfacial structure formed in thermoreversible associating polymer solutions is studied within the density functional approach based on Flory's arguments of tree-like configurations of cluster associations. The unique characteristics…
Current engineering wear models are often based on empirical parameters rather than built upon physical considerations. Here, we look for a physical description of adhesive wear at the microscale, at which the interaction between two…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
Ensemble density-functional theory (eDFT) suffers from the so-called "ghost interaction" error when approximate exchange-correlation functionals are used. In this work, we present a rigorous ghost interaction correction (GIC) scheme in the…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
The correlation function of two dimensional Ising model with the nearest neighbours interaction on the finite size lattice with the periodical boundary conditions is derived. The expressions similar to the form factor representation are…
We investigate correlation effects in two dimensional topological insulators (TI). In the first part, we discuss finite size effects for interacting systems of different sizes in a ribbon geometry. For large systems, there are two pairs of…
A density functional theory of two-dimensional freezing is presented for a soft interaction potential that scales as inverse cube of particle distance. This repulsive potential between parallel, induced dipoles is realized for paramagnetic…
Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strongly correlated Hubbard-type models within density-functional theory. In contrast to previous studies, the density is fully parametrized by…
The theory of self-consistent effective interactions in nuclei is extended for a system with a velocity dependent mean potential. By means of the field coupling method, we present a general prescription to derive effective interactions…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
Despite the great success of density functional theory in describing materials, there are still a few examples where current exchange-correlation functionals fail. We add another example to this list that drives further development of…
An adiabatic approximation to the selfconsistent collective coordinate method is formulated in order to describe large amplitude collective motions in superconducting nuclei on the basis of the time-dependent Hartree-Fock-Bogoliubov…
Time-dependent density-functional theory (TDDFT) treats dynamical exchange and correlation (xc) via a single-particle potential, Vxc(r,t), defined as a nonlocal functional of the density n(r',t'). The popular adiabatic local-density…
We propose a novel approach to the inverse Ising problem which employs the recently introduced Density Consistency approximation (DC) to determine the model parameters (couplings and external fields) maximizing the likelihood of given…