Affiliation:
1. Institute of Theoretical and Computational Chemistry and State Key, Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China
Abstract
The Beijing Density Functional (BDF) program package is such a code that can perform nonrelativistic, one-, two-, and four-component relativistic density functional calculations on medium-sized molecular systems with various functionals in most compact and yet sufficient basis set expansions. The mergence of different approaches in a single code facilitates direct and systematic comparisons between different Hamiltonians, since they share all the same numerical and technical issues. In this account, the methodologies adopted in the code will be discussed in great detail and some applications of the code will be briefly presented.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications
Cited by
188 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献