Local Quasi-Continuum Method based on Density Functional Theory
Local Quasi-Continuum Method based on Density Functional Theory
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基于密度泛函理论的局部拟连续方法
DOI：
10.1299/kikaia.71.1653
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
Y. Shibutani
中科院分区：
文献类型：
--
作者：
S. Ogata;Kazuaki Togiya;Y. Shibutani
本文提出了一种新的基于数值数据库的固体应力-应变关系有限元法（FEM-ND）。该数据库被定义在由应变张量的六个独立分量构成的六维空间上。该数据库在有限元分析过程中通过基于密度泛函理论（DFT）的总能量计算自动增长。一旦我们获得成熟的数据库，FEM-ND不再需要任何繁重的DFT计算，因为所有有限元分析所需的数据都可以从数据库中恢复。因此，随着有限元分析案例数量的增加，总的计算时间变得越来越短。并将此方法应用于铝的完全晶体进行了试算。
We propose new finite element method using numerical database (FEM-ND) concerning stress-strain relationship of solids. The database is defined on six dimensional space spanned by six independent components of strain tensor. The database automatically grown on-the-fly by density functional theory (DFT) based total energy calculation during FEM analysis. Once we attain mature database, the FEM-ND does not need any the heavy DFT calculations more because all the required data by FEM analyses can be restored from the database. Therefore total computational time becomes shorter and shorter significantly with increasing number of FEM analysis cases. We perform test calculations by applying this method to aluminum perfect crystal.