作者: M. C. Payne,
期刊: AIP Conference Proceedings (AIP Available online 1901) 卷期: Volume 577, issue 1
页码: 84-97
ISSN:0094-243X
年代: 1901
DOI:10.1063/1.1390180
出版商: AIP
数据来源: AIP
摘要:
First principles orab initiocalculations are now routinely applied to problems in physics, chemistry and minerals science. These calculations are now even being applied to biological systems. However, the number of applications of such calculations in materials science remains relatively low. This is somewhat surprising given the system sizes and complexities that are amenable to modern first principles calculations. In this paper I shall discuss some of the challenges of materials science in order to explain why first principles calculations alone will have very little impact on materials modeling. I shall also highlight some successful applications of first principles calculations to materials problems and outline possible developments that would significantly extend the range of successful applications in the future. ©2001 American Institute of Physics.
点击下载: PDF (1096KB)
返 回
版权所有 © 2009 NSTL国家科技图书文献中心
咨询热线:800-990-8900 010-58882057 Email:service@nstl.gov.cn
地址:北京市复兴路15号 100038 京ICP备05017586号