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ratom

  • 资源大小:1.09 MB
  • 上传时间:2021-06-30
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资 源 简 介

Solves adaptively Kohn-Sham equation for an atom by finite element method.

It is implemented in C++. It requires BLAS and LAPACK.

Examples for H to U atoms are provided.

The details of implemented algorithm were published in two articles:

Z. Romanowski, Adaptive solver of a Kohn-Sham equation for an atom , Modelling and Simulation in Materials Science and Engineering vol. 17, 045001 (2009) , abstract. Z. Romanowski, Application of h-adaptive, high order finite element method to solve radial Schrödinger equation , Molecular Phys

文 件 列 表

RAtom-1.4.1
doc
exm
src
bin
README
INSTALL

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