编码(集合论)
计算机科学
集合(抽象数据类型)
北京
基础(线性代数)
密度泛函理论
计算科学
组分(热力学)
R包
统计物理学
理论计算机科学
算法
应用数学
程序设计语言
数学
物理
量子力学
几何学
法学
政治学
中国
作者
Wenjian Liu,Fan Wang,Lemin Li
标识
DOI:10.1142/s0219633603000471
摘要
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.
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