首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Evaluation of <S2> in density functional theory
Authors:Cohen Aron J  Tozer David J  Handy Nicholas C
Institution:Department of Chemistry, Duke University, North Carolina 27708, USA.
Abstract:The evaluation of in density functional theory (DFT) is considered. Wang et al. J. Chem. Phys. 102, 3477 (1995)] have derived an approximate, local density expression for and in the present study their formula is evaluated using densities from unrestricted Hartree-Fock (UHF) and a range of DFT exchange-correlation functionals. The results are compared with those obtained by evaluating the conventional UHF expression using the Kohn-Sham orbitals, which is appropriate for the noninteracting system. A generalized gradient approximation for is then proposed and investigated.
Keywords:
本文献已被 PubMed 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号