Related papers: Double hybrid density-functional theory using the …
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been…
We develop the theory justifying the application of the density-based basis-set correction (DBBSC) method to double-hybrid approximations in order to accelerate their basis convergence. We show that, for the oneparameter double hybrids…
We report on numerical studies of the energy spectrum and the localization properties in the double-layer quantum Hall system at $\nu = 1$. The Coulomb interaction is treated by the Hartree-Fock approximation, and the localization…
The $\alpha$- decay half-lives of the superheavy nuclei are systematically studied using different versions of proximity potential and a exact method to calculate Coulomb potential between spherical and deformed nuclei in the framework of…
We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order M{\o}ller-Plesset (LMP2) perturbation theory, for…
The diagrammatic linear response formalism for the Coulomb drag in two--layer systems is developed. This technique can be used to treat both elastic disorder and intralayer interaction effects. In the absence of intralayer…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
We introduce a short-range correlation density functional defined with respect to a multi-determinantal reference which is meant to be used in a multi-determinantal extension of the Kohn-Sham scheme of density functional theory based on a…
An alternative separation of short-range exchange and correlation energies is used in the framework of second-order range-separated density-functional perturbation theory. This alternative separation was initially proposed by Toulouse et…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
The relativistic local density approximation (LDA) for the Coulomb exchange functional in nuclear systems is presented. This approximation is composed of the well-known Slater approximation in the non-relativistic scheme and the corrections…
We proposed a distributed approximating functional method for efficiently describing the electronic dynamics in atoms and molecules in the presence of the Coulomb singularities, using the kernel of a grid representation derived by using the…
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology. Dimensionality strongly affects these properties and has to be correctly…
We present an efficient numerical method for simulating the low-energy properties of disordered many-particle systems. The method which is based on the quantum-chemical configuration interaction approach consists in diagonalizing the…
Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be efficiently computed using the analytical…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…
We report on a non-perturbative approach to the 1D and 2D Hubbard models that is capable of recovering both strong and weak-coupling limits. We first show that even when the on-site Coulomb repulsion, U, is much smaller than the bandwith,…
Reduced density-matrix functional theory (RDMFT) provides a variational route to electronic correlations beyond conventional density-functional approximations, but explicit evaluations of density-matrix functionals still scale exponentially…
Motivated by evidence of local electron-electron attraction in experiments on disordered insulating films, we propose a new two-component Coulomb glass model that combines strong disorder and long-range Coulomb repulsion with the additional…