Related papers: Double hybrid density-functional theory using the …
We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-range density functional, to a fully self-consistent version…
We test the Coulomb exchange and correlation energy density functionals of electron systems for atomic nuclei in the local density approximation (LDA) and the generalized gradient approximation (GGA). For the exchange Coulomb energies, it…
We address the outstanding problem of electron pairing in the presence of strong Coulomb repulsion at small to moderate values of the Coulomb parameter, $r_s \lesssim 2$, and demonstrate that the pseudopotential framework is fundamentally…
We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
For closed-shell systems, the local density approximation (LDA) and the LYP, BLYP, and B3LYP functionals are shown to be compatible with reference-state one-particle density-matrix theory, where this recently introduced formalism is based…
We study interaction corrections to the thermoelectric transport coefficient $\alpha$ and the thermopower $S$ in the two-dimensional disordered electron gas with long-range Coulomb interactions. To this end, we analyze the heat…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
We study the Holstein-Hubbard model at half filling to explore the ordered phases such as the charge density wave and antiferromagnet. The Coulomb interaction is rewritten in terms of auxiliary fields. By treating the auxiliary fields and…
With the shrinking of dimensionality, Coulomb interactions play a distinct role in two-dimensional (2D) semiconductors owing to the reduced dielectric screening in the out-of-plane direction. Apart from dielectric screening, free charge…
We derive and describe in detail a recently proposed method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field. We focus on the Molecular Dynamics…
We study inhomogeneous one-dimensional Hubbard systems using the density matrix renormalization group method. Different heterostructures are investigated whose configuration is modeled varying parameters like the on-site Coulomb potential…
The Breit correction, the finite-light-speed correction for the Coulomb interaction of the electron-electron interaction in $ O \left( 1/ c^2 \right) $, is introduced to density functional theory (DFT) based on the non-relativistic…
The $\Delta$NO two-electron density matrix (2-RDM) and energy expression are derived from a multideterminantal wave function. The approximate $\Delta$NO 2-RDM is combined with an on-top density functional and a double-counting correction to…
We give a detailed account of an $\it{ab}$ $\it{initio}$ spectral approach for the calculation of energy spectra of two active electron atoms in a system of hyperspherical coordinates. In this system of coordinates, the Hamiltonian has the…
A theoretical description for the radial density profile of a finite number of identical charged particles confined in a harmonic trap is developed for application over a wide range of Coulomb coupling (or, equivalently, temperatures) and…
In classical semi-infinite Coulomb fluids, two-point correlation functions exhibit a slow inverse-power law decay along a uniformly charged wall. In this work, we concentrate on the corresponding amplitude function which depends on the…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
We propose a nonlocal theory of single-particle excitations. It is based on an off-diagonal effective medium and the projection operator method for treating the retarded Green function. The theory determines the nonlocal effective medium…
A fully analytical approach based on the equation of motion technique to investigate the spectral properties and orbital occupations in an interacting double quantum dot in equilibrium is presented. By solving a linear system for the…