Related papers: Four-component relativistic range-separated densit…
The combination of density functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is…
A simple approximate expression in real and reciprocal spaces is given for the static exchange-correlation kernel of a uniform electron gas interacting with the long-range part only of the Coulomb interaction. This expression interpolates…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…
Motivated by recent suggestions --to split the electron-electron interaction into a short-range part, to be treated within the density functional theory, and a long-range part, to be handled by other techniques-- we compute, with a…
Electronic structure calculations based on Density Functional Theory have successfully predicted numerous ground state properties of a variety of molecules and materials. However, exchange and correlation functionals currently used in the…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
Guiding by the relativistic local density approximation, we explore a phenomenological formula for the coupling strength of Coulomb field to take into account the Coulomb exchange term effectively in the relativistic Hartree approximation.…
The ground-state properties of superfluid nuclear systems with ^1S_0 pairing are studied within a local energy-density functional (LEDF) approach. A new form of the LEDF is proposed with a volume part which fits the Friedman- Pandharipande…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…
A derivation of the t-J model of a highly-correlated solid is given starting from the general many-electron Hamiltonian with account of the non-orthogonality of atomic wave functions. Asymmetry of the Hubbard subbands (i.e. of ``electron''…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated within the random-phase approximation, employing the plasmon-pole approximation for the linear density response function. The angular…
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…
We investigate the internal structure of near-threshold $s$-wave eigenstates in a two-body system with Coulomb plus short-range interactions. Using a nonrelativistic effective field theory, we derive the expression for the compositeness in…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…