搜索结果: 1-4 共查到“数学 density functional theory”相关记录4条 . 查询时间(0.109 秒)
Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
Electronic structure Kohn–Sham density functional theory Discontinuous Galerkin Adaptive local basis set Enrichment functions Eigenvalue problem
font style='font-size:12px;'>
2015/7/14
Kohn–Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn–Sham Hamiltonian generally result...
Optimized local basis set for Kohn–Sham density functional theory
Electronic structure Kohn–Sham density functional theory Optimized local basis set Discontinuous Galerkin Trace minimization Molecular dynamics Pulay force GMRES Preconditioning
font style='font-size:12px;'>
2015/7/14
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn–Sham density functional theory for both insulating and metallic systems. The optimized local ...
Element orbitals for Kohn-Sham density functional theory
Element orbitals Kohn-Sham density functional theory
font style='font-size:12px;'>
2015/7/14
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as plane wa...
Ammonia Activation by Early Transition Metal Atoms (Sc, Ti, and V). Matrix Isolation Infrared Spectroscopic and Density Functional Theory Studies.
font style='font-size:12px;'>
2007/7/28
专著信息
书名
Ammonia Activation by Early Transition Metal Atoms (Sc, Ti, and V). Matrix Isolation Infrared Spectroscopic and Density Functional Theory Studies.
语种
英文
撰写或编译
作者
M. H. Chen,H. Lu,J. Dong,L. Mi...