Related papers: Modelisation of London dispersion forces by random…

We propose a staggered mesh method for correlation energy calculations of periodic systems under the random phase approximation (RPA), which generalizes the recently developed staggered mesh method for periodic second order…

We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…

We use the Random Dispersion Approximation (RDA) to study the Mott-Hubbard transition in the Hubbard model at half band filling. The RDA becomes exact for the Hubbard model in infinite dimensions. We implement the RDA on finite chains and…

The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…

The coherent potential approximation (CPA) is extended to describe satisfactorily the motion of particles in a random potential which is spatially correlated and smoothly varying. In contrast to existing cluster-CPA methods, the present…

Large-scale calculations of the E1 strength are performed within the random phase approximation (RPA) based on the relativistic point-coupling mean field approach in order to derive the radiative neutron capture cross sections for all…

We construct a reference benchmark set for atomic and molecular random-phase-approximation (RPA) correlation energies in a density functional theory (DFT) framework at the complete basis set limit. This set is used to evaluate the accuracy…

We present a method to approximate post-Hartree-Fock correlation energies by using approximate natural orbitals obtained by the random phase approximation (RPA). We demonstrate the method by applying it to the helium atom, the hydrogen and…

For revDSD double hybrids, the G\"orling-Levy second-order perturbation theory component is an Achilles' Heel when applied to systems with significant near-degeneracy ("static") correlation. We have explored its replacement by the direct…

We explore a separable resolution-of-the-identity formalism built on quadratures over limited sets of real-space points designed for all-electron calculations. Our implementation preserves in particular the use of common atomic orbitals and…

The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…

The Relativistic Random Phase Approximation (RRPA) is derived from the Time-dependent Relativistic Mean Field (TD RMF) theory in the limit of small amplitude oscillations. In the no-sea approximation of the RMF theory, the RRPA…

In wavefunction-based $\textit{ab-initio}$ quantum mechanical calculations, achieving absolute convergence with respect to the one-electron basis set is a long-standing challenge. In this work, using the random phase approximation (RPA)…

With increasing inter-electronic distance, the screening of the electron-electron interaction by the presence of other electrons becomes the dominant source of electron correlation. This effect is described by the random phase approximation…

We present an approximation scheme for the calculation of the principal excitation energies and transition moments of finite many-body systems. The scheme is derived from a first order approximation to the self energy of a recently proposed…

Density functional theory is a preferred microscopic method for calculation of nuclear properties over the whole nuclear chart. Besides ground-state properties, which are calculated by Hartree-Fock theory, nuclear excitations can be…

The consistency condition is tested within the particle-particle random-phase approximation (RPA), renormalized RPA (RRPA) and the self-consistent RPA (SCRPA) making use of the Richardson model of pairing. The two-particle separation energy…

This article studies some numerical approximations of the homogenized matrix for stochastic linear elliptic partial differential equations in divergence form. We focus on the case when the underlying random field is a small perturbation of…

We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…

Collective nuclear excitations, like giant resonances, are sensitive to nuclear deformation, as evidenced by alterations in their excitation energies and transition strength distributions. A common theoretical framework to study these…