Related papers: Correlation potentials for molecular bond dissocia…
We present a comparative study of particle-hole and particle-particle channels of random-phase approximation (RPA) for molecular dissociations of different bonding types. We introduced a \textit{direct} particle-particle RPA scheme, 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…
Intrinsically disordered proteins (IDPs) are typically low in nonpolar/hydrophobic but relatively high in polar, charged, and aromatic amino acid compositions. Some IDPs undergo liquid-liquid phase separation in the aqueous milieu of the…
We develop a scheme to exactly evaluate the correlation energy in the random-phase approximation, based on linear response theory. It is demonstrated that our formula is completely equivalent to a contour integral representation recently…
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…
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
Self-consistent relativistic random-phase approximation (RPA) in the radial coordinate representation is established by using the finite amplitude method (FAM). Taking the isoscalar giant monopole resonance in spherical nuclei as example,…
The fully self-consistent Random Phase Approximation (RPA) is constructed within the Unitary Correlation Operator Method (UCOM), which describes the dominant interaction-induced short-range central and tensor correlations by a unitary…
Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analysing its peculiar features and comparing it with the response…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
We introduce an approximation to the short-range correlation energy functional with multide-terminantal reference involved in a variant of range-separated density-functional theory. This approximation is a local functional of the density,…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical…
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…
We study an extended Lipkin-Meshkov-Glick model that permits a transition to a deformed phase with a broken continuous symmetry. Unlike simpler models, one sees a persistent zero-frequency Goldstone mode past the transition point into the…
The accuracy of the constrained random phase approximation(cRPA) method is examined in multi-orbital Hubbard models containing all possible on-site density-density interactions. Using DMFT, we show that the effective model constructed using…
We report the successful adaptation of the quasi-boson approximation, a technique traditionally employed in nuclear physics, to the analysis of the two-dimensional electron gas. We show that the correlation energy estimated from this…
The inhomogeneous Singwi, Tosi, Land and Sjolander (ISTLS) correlation energy functional of Dobson, Wang and Gould [PRB {\bf 66} 081108(R) (2008)] has proved to be excellent at predicting correlation energies in semi-homogeneous systems,…
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…