Finite Element approach for Density Functional Theory calculations on locally refined meshes

Fattebert, J ; Hornung, R D ; Wissink, A M

Lawrence Livermore National Laboratory

关键词: Functionals;    Physics;    Lawrence Livermore National Laboratory;    75 Condensed Matter Physics, Superconductivity And Superfluidity;   

DOI  :  10.2172/928151
RP-ID  :  UCRL-TR-228360
RP-ID  :  W-7405-ENG-48
RP-ID  :  928151

美国|英语

来源: UNT Digital Library

【 摘 要 】

We present a quadratic Finite Element approach to discretize the Kohn-Sham equations on structured non-uniform meshes. A multigrid FAC preconditioner is proposed to iteratively solve the equations by an accelerated steepest descent scheme. The method was implemented using SAMRAI, a parallel software infrastructure for general AMR applications. Examples of applications to small nanoclusters calculations are presented.