期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 5, 期 1, 页码 136-143出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct800329m
关键词
-
We developed the Gaussian and Fourier transform method for crystalline systems. In this method, the Hartree (Coulomb) term of valence electron contribution is taken into account by solving the Poisson equation based on Fourier transform technique. We compared the band structures obtained by the Hartee-Fock (HF) approximation and the density functional theory (DFT). We used three different types of density functional approximations such as the local density approximation (LDA), generalized gradient approximation (GGA), and hybrid density functional. In this paper, we confirm that our calculation technique yields similar results to previous studies.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据