Recursion

This page gives hints on how to perform orbital-free calculations with the ABINIT package.

Introduction

It is possible to use Thomas-Fermi kinetic functional (explicit functional of the density) or Thomas-Fermi-Weizsacker kinetic functional (with Gradient Corrections) instead of Kohn-Sham kinetic energy functional (implicit functional of the density through Kohn-Sham wavefunctions).
See [Perrot1979].
The Recursion Method may be used in order to compute electronic density, entropy, Fermi energy and eigenvalues energy. This method computes the density without computing any orbital, is efficient at high temperature, with a efficient parallelization (almost perfect scalability).

At present, it only works for local pseudopotentials, severely restricting the use of this method.

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