Exchange-Correlation Energies and Correlation Holes for Some Two- and Four-Electron Atoms along a Nonlinear Adiabatic Connection in Density Functional Theory
نویسندگان
چکیده
The adiabatic connection procedure of density functional theory has been applied to twoand four-electron atomic systems by following a nonlinear path that leads from the noninteracting Kohn–Sham reference system to the physical one. We have calculated the exchange and correlation energies as the interaction strength is increased, as well as the densities of the corresponding correlation holes. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem 91: 84–93, 2003
منابع مشابه
Exchange-correlation potentials and local energies per particle along nonlinear adiabatic connections
We study nonlinear adiabatic connection paths in density-functional theory using modified electron–electron interactions that perform a long-range/short-range separation of the Coulomb interaction. These adiabatic connections allow us to define short-range exchange–correlation potentials and short-range local exchange–correlation energies per particle which we have calculated accurately for the...
متن کاملSimple model for the spherically and system-averaged pair density: Results for two-electron atoms
As shown by Overhauser and others, accurate pair densities for the uniform electron gas may be found by solving a two-electron scattering problem with an effective screened electron-electron repulsion. In this paper we explore the extension of this approach to nonuniform systems, and we discuss its potential for density functional theory. For the sphericallyand system-averaged pair density of t...
متن کاملCorrelation energies for some two- and four-electron systems along the adiabatic connection in density functional theory
Switching on the electron–electron interaction connects the Kohn–Sham to the physical system. The correlation energy, the only unknown energy component in this process, is determined at fixed density, using a technique based on the Lieb Legendre transform definition of the universal density functional. Results are shown for this adiabatic coupling process for He,Ne,Be,Ne as well as for the expo...
متن کاملStudy of adiabatic connection in ground - state density functional theory
Submitted for the MAR16 Meeting of The American Physical Society Study of adiabatic connection in ground-state density functional theory MANOJ HARBOLA, RABEET CHAUHAN, Indian Inst of Tech-Kanpur, RABEET S. CHAUHAN COLLABORATION — By employing modified [1] variational form of Le-Sech wavefunctions [2] for two-electron systems, accurate wavefunctions for He-like atoms corresponding to their groun...
متن کاملExcitation energies along a range-separated adiabatic connection.
We present a study of the variation of total energies and excitation energies along a range-separated adiabatic connection. This connection links the non-interacting Kohn-Sham electronic system to the physical interacting system by progressively switching on the electron-electron interactions whilst simultaneously adjusting a one-electron effective potential so as to keep the ground-state densi...
متن کامل