Related papers: Correlation potentials for molecular bond dissocia…
We present an analytic proof demonstrating the equivalence between the Random Phase Approximation (RPA) to the ground state correlation energy and a ring-diagram simplification of the Coupled Cluster Doubles (CCD) equations. In the CCD…
The self-consistent random phase approximation (RPA) approach with the residual interaction derived from a relativistic point-coupling energy functional is applied to evaluate the isospin symmetry-breaking corrections {\delta}c for the…
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…
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…
We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pair…
The spin and density response functions in the random phase approximation (RPA) are derived by linearizing the kinetic equation including a magnetic field, the spin-orbit coupling, and mean fields with respect to an external electric field.…
The "ACFD-RPA" correlation energy functional has been widely applied to a variety of systems to successfully predict energy differences, and less successfully predict absolute correlation energies. Here we present a parameter-free…
We present an efficient particle-particle random phase approximation (ppRPA) approach that predicts accurate excitation energies of point defects, including the nitrogen-vacancy (NV$^-$) and the silicon-vacancy (SiV$^0$) centers in diamond…
Correlation effects of an electron gas in an external potential are derived using an Effective Action functional method. Corrections beyond the random phase approximation (RPA) are naturally incorporated by this method. The Effective Action…
The particle-particle random phase approximation (ppRPA) within the hole-hole channel was recently proposed as an efficient tool for computing excitation energies of point defects in solids [J. Phys. Chem. Lett. 2024, 15, 2757-2764]. In…
We examine the equilibrium properties of hot, dilute, non-relativistic plasmas. The partition function and density correlation functions of a classical plasma with several species are expressed in terms of a functional integral over…
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…
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…
Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions, under which a short-range local density functional can be used to account for the…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…
The accurate description of electron correlation and excitation energies remains a fundamental challenge in quantum chemistry. The particle-particle random phase approximation (ppRPA) has emerged as a promising method for capturing a broad…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…
A class of discrete renewal processes with super-exponentially decaying inter-arrival distributions coincides with the infinite volume limit of general homogeneous pinning models in their localized phase. Pinning models are statistical…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…
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…