Density-functional theory using an optimized exchange-correlation potential

Separation of the exchange-correlation potential into exchange plus correlation: An optimized effective potential approach.

Most approximate exchange-correlation functionals used within density-functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is useful since, for exchange, exact relations exist under uniform density scaling and spin scaling. In the past, accurate exchange-correlation potentials have b...

Optimized effective potential method in current-spin-density-functional theory

Current-spin-density-functional theory CSDFT provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin and orbital degrees of freedom. Unlike in the usual spindensity-functional theory, approximations to the exchange-correlation energy based on the model of the uniform electron gas face problems in practical applications. In this work, exp...

Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals

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Alternative separation of exchange and correlation in density-functional theory

Improved exchange-correlation potential for polarizability and dissociation in density functional theory.

The authors propose a novel approach to the problem of polarizabilities and dissociation in electric fields from the static limit of the Vignale-Kohn (VK) functional. The response to the purely scalar part of the VK response potential is considered. This potential has ground-state properties that notably improve over the full VK response density and over usual (semi-)local functionals. The corr...