System-adapted correlation energy density functionals from effective pair interactions
نویسندگان
چکیده
This article discusses some ideas concerning an ‘average-pair-density functional theory’, in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These ideas are further clarified with simple physical examples. Then it is shown that the proposed formalism can be combined with density functional theory to build system-adapted correlation energy functionals. A simple approximation for the unknown effective electron–electron interaction that enters in this combined approach is described, and results for the He series and for the uniform electron gas are briefly reviewed.
منابع مشابه
Dispersion Correction Derived from First Principles for Density Functional Theory and Hartreeâ‹TMFock Theory
The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Har...
متن کاملRelativistic exchange-correlation energy functional: Gauge dependence of the no-pair correlation energy
We analyze the gauge dependence of the relativistic electron gas correlation energy Ec resulting from the no-pair approximation. In particular, we evaluate the relativistic no-pair Lindhard function as the basic ingredient of the random-phase approximation ~RPA! for Ec . The resulting gauge-dependent no-pair RPA is compared with a gauge-invariant counterpart. The implications for relativistic d...
متن کاملFirst–Principle Calculation of the Electronic and Optical Properties of Nanolayered ZnO Polymorphs by PBE and mBJ Density Functionals
First principle calculations of nanolayered ZnO polymorphs (Wurzite–, Zincblende–, Rocksalt–structures) in the scheme of density functional theory were performedwith the help of full potential linear augmented plane wave (FP-LAPW) method. Theexchange - correlation potential is described by generalized gradient approximation asproposed by Perdew–Burke–Ernzrhof (GGA–PBE) and modified Becke–Johns...
متن کاملProperties of short-range and long-range correlation energy density functionals from electron-electron coalescence
The combination of density-functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is raising more and more interest in recent years. In this work some properties of the corresponding correlation energy functionals are derived by studying the ele...
متن کاملA density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation.
A recently proposed series of corrections to the earliest JK-only functionals has considerably improved the prospects of density matrix functional theory (DMFT). Still, the most advanced of these functionals (correction C3) requires a preselection of the terms in the pair density Gamma(r(1),r(2)) involving the bonding and antibonding natural orbitals (NOs) belonging to an electron pair bond. Id...
متن کامل