Related papers: Correlation energy within exact-exchange ACFD theo…
In this work we complete the investigation of the recently introduced energy-energy correlation (EEC) function in hadronic Higgs decays at next-to-leading order (NLO) in fixed-order perturbation theory in the limit of vanishing light quark…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
We consider an analytically solvable model of two interacting electrons that allows for the calculation of the exact exchange-correlation kernel of time-dependent density functional theory. This kernel, as well as the corresponding density…
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…
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…
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…
Recent experimental advances in strongly coupled light-matter systems has sparked the development of general ab-initio methods capable of describing interacting light-matter systems from first principles. One of these methods,…
A simple expression for the uniform electron gas (UEG) correlation energy, recently presented in Ref. [J. Chem. Phys. 145, 021101 (2016)], deviates from the reference quantum Monte-Carlo (QMC) data at large r_s. We propose to define one of…
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…
The homogeneous electron gas is a system which has many applications in chemistry and physics. However, its infinite nature makes studies at the many-body level complicated due to long computational run times. Because it is size extensive,…
We study the dynamics of a single Frenkel exciton in a disordered molecular chain. The coherent-potential approximation (CPA) is applied to the situation when the single-molecule excitation energies as well as the transition dipole moments,…
An approximate formula has been derived for gain fluctuations in cascaded gaseous detectors such as GEM-s, based on the assumption that the charge collection, avalanche formation and extraction steps are independent cascaded processes. In…
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…
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…
With increasing inter-electronic distance, the screening of the electron-electron interaction by the presence of other electrons becomes the dominant source of electron correlation. This effect is described by the random phase approximation…
The quantum electrodynamic correction to the energy of the hydrogen molecule has been evaluated without expansion in the electron-proton mass ratio. The obtained results significantly improve the accuracy of theoretical predictions reaching…
The on-shell self-energy of the homogeneous electron gas in second order of exchange, $\Sigma_{2{\rm x}}= {\rm Re} \Sigma_{2{\rm x}}(k_{\rm F},k_{\rm F}^2/2)$, is given by a certain integral. This integral is treated here in a similar way…
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an…
The known and usable truly nonlocal functionals for exchange-correlation energy of the inhomogeneous electron gas are the ADA (average density approximation) and the WDA (weighted density approximation). ADA, by design, yields the correct…