Essays about: "Orbital-free Density Functional Theory"

Found 1 essay containing the words Orbital-free Density Functional Theory.

1. 1. Orbital-free Density-Functional Theory in a Finite Element Basis

   University essay from Linköpings universitet/Teoretisk Fysik

   Author : Joel Davidsson; [2015]
   Keywords : Orbital-free Density Functional Theory; Finite element method; Thomas-Fermi; nuclear cusp condition;

   Abstract : In this work, we have implemented an orbital-free density functional theory (OF-DFT) solver using the finite element method. In OF-DFT, the total ground state energy is minimized directly with respect to the electron density, rather than via orbitals like in the standard Kohn-Sham approach. READ MORE