Related papers: Extending the random-phase approximation for elect…
We present a detailed semiclassical study on the propagation of a pair of optical fields in resonant media with and without adiabatic approximation. In the case of near and on resonance excitation, we show detailed calculation, both…
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…
The collective excitation phenomena in atomic nuclei are studied in two different formulations of the Random Phase Approximation (RPA): (i) RPA based on correlated realistic nucleon-nucleon interactions constructed within the Unitary…
We revisit the connection between equation-of-motion coupled cluster (EOM-CC) and random phase approximation (RPA) explored recently by Berkelbach [J. Chem. Phys. 149, 041103 (2018)] and unify various methodological aspects of these diverse…
An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals…
The incorporation of a strong interaction regime within the approximate, semilocal exchange-correlation functionals still remains a very challenging task for density functional theory. One of the promising attempts in this direction is the…
The direct ring coupled-cluster doubles (drCCD)-based random phase approximation (RPA) has provided an attractive framework for the development and application of RPA-related methods. However, a potential unphysical solution issue recently…
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…
While the coherent potential approximation (CPA) is the prevalent method for the study of disordered electronic systems, it fails to capture non-local correlations and Anderson localization. To incorporate such effects, we extend the dual…
We investigated the electronic and structural properties of the infinite linear carbon chain (carbyne) using density functional theory (DFT) and the random phase approximation (RPA) to the correlation energy. The studies are performed in…
We investigate static correlation and delocalization errors in the self-consistent GW and random-phase approximation (RPA) by studying molecular dissociation of the H_2 and LiH molecules. Although both approximations contain topologically…
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…
In the context of inhomogeneous one-dimensional finite systems, recent numerical advances [Phys. Rev. B 103, 125155 (2021)] allow us to compute the exact coupling-constant dependent exchange-correlation kernel…
Adiabatic reverse annealing (ARA) is an improvement to conventional quantum annealing (QA) that uses an initial guess at the desired ground state to circumvent problematic phase transitions. Despite encouraging results in the closed-system…
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…
We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…
We present a readily computable semi-analytic Layer Response Theory (LRT) for analysis of cohesive energetics involving two-dimensional layers such as BN or graphene. The theory approximates the Random Phase Approximation (RPA) correlation…
In this work, we consider the particle-hole random phase approximation (phRPA), an approximation to the correlation energy in electronic structure, and show that the phRPA energy of the H2 molecule correctly dissociates. That is, as the…
Liquid-liquid phase separation underlies phenomena ranging from protein condensate formation to the phase coexistence of synthetic polymers. Although the random phase approximation (RPA) is widely used to predict such phase behavior, its…
The distributed resampling algorithm with proportional allocation (RNA) is key to implementing particle filtering applications on parallel computer systems. We extend the original work by Bolic et al. by introducing an adaptive RNA (ARNA)…