geometry optimization meaning in English
几何优选法
Examples
- The polarized continuum model is used to simulate the influence of the solvent environment on the solute molecule . in the first place , the geometry optimization of pna molecule in each solvent is redo by using the polarized continuum model on the base of density functional theory
首先，在密度泛函理论基础上采用极化连续模型重新优化了pna分子在每种溶剂中的几何结构，研究了不同溶剂对pna分子的几何结构的影响。 - The last chapter comes to some conclusions about the finite element pre - procession techniques and the main research problems of this paper ( the pattern module ' s method and the geometry optimization of the grid quality ) , points out the existing problems , and refers to the work direction in the future
最后一章得出有关有限元前处理技术利本文主要研究的问题(模板法利网格质量的几何优化)的一些结论，揭示了尚还存在的问题并指出了继续努力的方向。 - After geometry optimization , their energy band structure , densities of states were calculated and analysised . we also calculated the model of doping cr , which can change the energy band structure of cdgeas2 , the result is valuable for decreasing optical absorption . through the energy analysised , it was suggested that a germanium - on - arsenic anti - site defect was the most possible defect which may be associated with the 5 . 5 micron absorption , the result of analysis are agreement with the research of epr , so the calculates are accurate
运用密度泛函理论计算,建立纯砷化锗镉晶体的结构模型并对之进行结构优化,使理论模型更加接近真实结构,从而研究纯砷化锗镉晶体的能带结构和态密度、光学性质;分别建立砷空位模型( vas - cdgeas2 ) ,锗占砷位模型( ge / as - cdgeas2 ) ,分别计算它们的能带结构、态密度、光学性质。