第一原理密度汎関数法に基づく局所擬似連続体法

抄録

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.