Related papers: Correlation energy expressions from the adiabatic-…
We recently demonstrated a connection between the random phase approximation (RPA) and coupled cluster theory [J. Chem. Phys. 129, 231101 (2008)]. Based on this result, we here propose and test a simple scheme for introducing long-range RPA…
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 discuss a possible form for a theory akin to local density functional theory, but able to produce van der Waals energies in a natural fashion. The usual Local Density Approximation (LDA) for the exchange and correlation energy $E_{xc}$…
Developing theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately describe the interactions between solvent, reactants and…
Based on an equations--of--motion approach for time--dependent pair correlations in strongly interacting Fermi liquids, we have developed a theory for describing the excitation spectrum of these systems. Compared to the known ``correlated''…
The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecules on surfaces. However, its widespread application is…
We discuss that in the random phase approximation (RPA) the first derivative of the energy with respect to the Green's function is the self-energy in the GW approximation. This relationship allows us to derive compact equations for the RPA…
We numerically examine divergences of the total energy in metallic systems of approximate many-body theories using Hartree--Fock as a reference, including perturbative (M\oller-Plesset, MP), coupled cluster (CC) and configuration…
We demonstrate that ground state energies approaching chemical accuracy can be obtained by combining the adiabatic connection fluctuation-dissipation theorem (ACFDT) with time-dependent density functional theory (TDDFT). The key ingredient…
In principle, the Luttinger-Ward Green's function formalism allows one to compute simultaneously the total energy and the quasiparticle band structure of a many-body electronic system from first principles. We present approximate and exact…
We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo…
We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA. The method employs an empirically constructed hybrid functional to generate DFT orbitals to evaluate the RPA correlation…
We present an extension of the random--phase approximation (RPA) where the RPA phonons are used as building blocks to construct the excited states. In our model, that we call double RPA (DRPA), we include up to two RPA phonons. This is an…
Using the adiabatic connection, we formulate the free energy in terms of the correlation function of a fictitious system, $h_{\lambda}({\bf r},{\bf r}')$, where $\lambda$ determines the interaction strength. To obtain $h_{\lambda}({\bf…
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…
The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy…
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…
The RPA long range correlations are known to play a significant role in understanding the depletion of single particle-hole states observed in (e, e') and (e, e'p) measurements. Here the Random Phase Approximation (RPA) theory, implemented…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…