Related papers: Optimized effective potentials from the random-pha…
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…
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…
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…
The random-phase approximation with second-order screened exchange (RPA+SOSEX) is a model of electron correlation energy with two caveats: its accuracy depends on an arbitrary choice of mean field, and it scales as $\mathcal{O}(n^5)$…
The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about $v$-representability nor functional differentiability. The formulation provides a natural framework…
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…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
Explicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn-Sham orbitals but also on their occupation numbers in the ground…
Self-consistent correlation potentials for H$_2$ and LiH for various inter-atomic separations are obtained within the random phase approximation (RPA) of density functional theory. The RPA correlation potential shows a peak at the bond…
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…
The accuracy of calculations of atomic Rydberg excitations cannot be judged by the usual measures, such as mean unsigned errors of many transitions. We show how to use quantum defect theory to (a) separate errors due to approximate…
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…
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…
Particle-number projection within the Lipkin-Nogami (LN) method is applied to the self-consistent quasiparticle random-phase approximation (SCQRPA), which is tested in an exactly solvable multi-level pairing model. The SCQRPA equations are…
The quantum approximate optimization algorithm is commonly used to solve combinatorial optimization problems. While unconstrained problems map naturally into the algorithm, incorporating constraints typically requires penalizing constraint…
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…
A microscopic model aimed at the description of charge-exchange nuclear excitations along isotopic chains which include open-shell systems, is developed. It consists of quasiparticle random phase approximation (QRPA) made on top of…
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…
The Random Phase Approximation (RPA) for total energies has previously been shown to provide a qualitatively correct description of static correlation in molecular systems, where density functional theory (DFT) with local functionals are…
The standard way to calculate the Kohn-Sham orbitals utilizes an approximation of the potential. The approximation consists in a projection of the potential into a finite subspace of basis functions. The orbitals, calculated with the…