Related papers: Sub-quadratic scaling real-space random-phase appr…
LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAOs). Leveraging a localized resolution of identity…
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…
The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical development, the paper is devoted to the theoretical formulations of…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
The many-body perturbation theory within the $GW$ approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-scale systems is, however, impeded by its high computational…
We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With optimized parameters, DLPNO-RPA achieves approximately 99.9%…
The particle-particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be…
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…
We develop and implement a formalism which enables calculating the analytical gradients of particle-hole random-phase approximation (RPA) ground-state energy with respect to the atomic positions within the atomic orbital basis set…
The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the…
The random phase approximation (RPA) and the $GW$ approximation share the same total energy functional but RPA is defined on a restricted domain of Green's functions determined by a local Kohn-Sham (KS) potential. In this work, we perform…
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…
A fast method is developed for calculating the Random-Phase-Approximation (RPA) correlation energy for density functional theory. The correlation energy is given by a trace over a projected RPA response matrix and the trace is taken by a…
Practical applications of fragment embedding and closely related local correlation methods critically depend on a judicious choice of a low-level theory to define the local embedding subspace and to capture long-range electrostatic and…
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 a low-scaling algorithm for the random phase approximation (RPA) with \textbf{k}-point sampling in the framework of tensor hypercontraction (THC) for electron repulsion integrals (ERIs). The THC factorization is obtained via a…
The random phase approximation (RPA) to the correlation energy is extended to fractional occupations and its performance examined for exact conditions on fractional charges and fractional spins. RPA satisfies the constancy condition for…
We report an improved implementation for evaluating the analytical gradients of the random phase approximation (RPA) electron-correlation energy based on atomic orbitals and the localized resolution of identity scheme. The more efficient…
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…
In this thesis are shown developments in the random phase approximation (RPA) in the context of range-separated theories. We present advances in the formalism of the RPA in general, and particularly in the "dielectric matrix" formulation of…