摘要
介绍了纳米材料模拟研究的现状、计算机模拟研究纳米材料的优越性及模拟研究所使用的第一性原理和基于第一性原理的几种主要方法及其运用,提出了第一性原理模拟研究纳米材料所存在的问题和建议.
The situation and superiority of computer simulation on nanosized material were introduced in this paper including the application and theory of first-principles and several widely methods based on the first-principles. The basic problems and suggestions about first-principles on simulating nanosized material were also proposed.
出处
《材料研究与应用》
CAS
2009年第4期239-242,共4页
Materials Research and Application
基金
山西省自然科学基金(20041073)
关键词
模拟计算
第一性原理
纳米材料
密度泛函理论
computer simulation
first-principles
nanosized material
density functional theory
