搜索结果: 1-3 共查到“应用数学 basis”相关记录3条 . 查询时间(0.046 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
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
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 ...
The application of the pseudostate-close-coupling method using a non-orthogonal Laguerre-L^2 basis for electron-helium scattering
Differential and total cross sections Elastic and excitation
2010/9/25
Differential and total cross sections for elastic and excitation from the ground state to n ≤ 2 states of atomic helium by electrons are computed for incident energies in the range from 5 to 50 eV. Th...