Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals
R. O. Jones
Institute for Solid State Research Forschungszentrum J¨ulich 52425 J¨ulich, Germany
E-mail: r.jones@fz-juelich.de
Abstract:
Density functional calculations of cohesive and structural properties of molecules and solids can be performed with less computational effort than by using other methods of comparable accuracy. We outline the theory and discuss the local density approximations basic to most applications, and we discuss ways to modify these approximations to yield improved results.
To download the article click on the link below:
No comments