Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence
نویسندگان
چکیده
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 electron-electron coalescence condition for a modified long-range-only interaction. A general relation for the on-top zero electron-electron distance pair density is derived, and its usefulness is discussed with some examples. For the special case of the uniform electron gas, a simple parametrization of the on-top pair density for a long-range only interaction is presented and supported by calculations within the “extended Overhauser model.” The results of this work can be used to build self-interaction corrected short-range correlation energy functionals.
منابع مشابه
London dispersion forces by range separated hybrid density functional with second order perturbational corrections (RSH+MP2): the case of rare gas complexes
A satisfactory account of the van der Waals (London dispersion) forces is, in general, not possible by the Kohn-Sham method using standard local, semi-local GGA or meta-GGA density functionals. The recently proposed range-separated hybrid (RSH) approach, supplemented by second order perturbational corrections (MP2) to include long range dynamic correlation effects offers a physically consistent...
متن کاملLondon dispersion forces by range-separated hybrid density functional with second order perturbational corrections: the case of rare gas complexes.
A satisfactory account of the van der Waals (vdW) (London dispersion) forces is, in general not possible by the Kohn-Sham method using standard local, semilocal generalized gradient approximation (GGA), or meta-GGA density functionals. The recently proposed range-separated hybrid (RSH) approach, supplemented by second order perturbational corrections (MP2) to include long-range dynamic correlat...
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 کاملAbsorption Spectra and Electron Injection Study of the Donor Bridge Acceptor Sensitizers by Long Range Corrected Functional
Ground state geometries have been computed using Density Functional Theory (DFT) at B3LYP/6-31G(d,p) level of theory. The excitation energies and spectroscopic parameters have been computed using Long range Corrected (LC) hybrid functional by Time Dependent Density Functional Theory (TDDFT) with LC-BLYP level of theory. The Polarizable Continuum Model (PC...
متن کاملLong-range correlation energy calculated from coupled atomic response functions.
An accurate determination of the electron correlation energy is an essential prerequisite for describing the structure, stability, and function in a wide variety of systems. Therefore, the development of efficient approaches for the calculation of the correlation energy (and hence the dispersion energy as well) is essential and such methods can be coupled with many density-functional approximat...
متن کامل