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

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

关键词: FUNCTIONALS;    PHYSICS;    LAWRENCE LIVERMORE NATIONAL LABORATORY;   

DOI  :  10.2172/928151
RP-ID  :  UCRL-TR-228360
PID  :  OSTI ID: 928151
Others  :  TRN: US0804196

学科分类：凝聚态物理

美国|英语

来源: SciTech Connect

【 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.