Related papers: Range-separated density-functional theory with ran…
Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in…
Isoscalar dipole strength distributions in spherical medium- and heavy-mass nuclei are calculated within random phase approximation (RPA) or quasiparticle RPA. Different Skyrme-type interactions corresponding to incompressibilities in the…
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…
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 propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent…
Kernel methods are powerful learning methodologies that allow to perform non-linear data analysis. Despite their popularity, they suffer from poor scalability in big data scenarios. Various approximation methods, including random feature…
We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within the random phase approximation (RPA), in the context of plane…
Dielectric-dependent hybrid (DDH) functionals were recently shown to yield accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than that of GW calculations. The fraction of…
We investigate the behaviour of randomly cross-linked (co)polymer blends using a combination of replica theory and large-scale molecular dynamics simulations. In particular, we derive the analogue of the random phase approximation for…
We have developed a fully consistent framework for calculations in the Quasiparticle Random Phase Approximation (QRPA) with $NN$ interactions from the Similarity Renormalization Group (SRG) and other unitary transformations of realistic…
The repulsive interaction between two atoms at short distances is studied in order to explore the range of validity of standard first-principles simulation techniques and improve the available short-range potentials for the description of…
We study the collective excitation spectrum of a d=3 site-disordered Anderson-Hubbard model at half-filling, via a random-phase approximation (RPA) about broken-symmetry, inhomogeneous unrestricted Hartree-Fock (UHF) ground states. We focus…
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…
Ensemble density-functional theory (eDFT) suffers from the so-called "ghost interaction" error when approximate exchange-correlation functionals are used. In this work, we present a rigorous ghost interaction correction (GIC) scheme in the…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exchange of the meta-generalized gradient approximation…
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…
Biologically functional liquid-liquid phase separation of intrinsically disordered proteins (IDPs) is driven by interactions encoded by their amino acid sequences. Little is currently known about the molecular recognition mechanisms for…
A systematic analysis of giant quadrupole resonances is performed for several nuclei, from $^{30}$Si to $^{208}$Pb, within the subtracted second random--phase--approximation (SSRPA) model in the framework of the energy--density--functional…
We have used the Hartree-Fock Random Phase Approximation (HF-RPA) to study the interacting electron gas in a quantum wire. The spectra of intersubband spin-flip excitations reveal a considerable red shift with respect to single-particle HF…