采用模守恒赝势(Norm-conserving pseudopotentials)来描述离子芯与价电子的相互作用;采用变分方法来优化赝原子轨道基函数;在…valenhou.blog.edu.cn|基于5个网页 2. 规范保持赝势 ...;第2项代表原子核对电子的吸引能,其具 体形式采用规范保持赝势(Norm-conserving pseudopotentials)表达;第3项是电子之间 …wenku.bai...
Fully-nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A new formulation of the optimization is developed, including the ability to apply it to...
Generalized norm-conserving pseudopotentials A method is introduced for computing norm-conserving pseudopotentials from all-electron atom potentials at arbitrary energies, rather than at bound-state e... Hamann,R D. - 《Physical Review B Condensed Matter》 被引量: 1968发表: 1989年 Optimally smooth...
1. Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations [J] . Willand A., Kvashnin Y.O., Genovese L., The Journal of Chemical Physics . 2013,第10期 机译:与全电子计算相比,具有化学精确度的守恒伪伪势 2. Dimers of rare gas atoms: CCSD(T), ...
Generalized norm-conserving pseudopotentials A method is introduced for computing norm-conserving pseudopotentials from all-electron atom potentials at arbitrary energies, rather than at bound-state e... Hamann,R D. - 《Physical Review B Condensed Matter》 被引量: 1966发表: 1989年 Optimally smooth...
优化时用的Ultrasoft pseudopotentials,计算光学性质时换成推荐的Norm-conserving pseudopotentials,结果出错:...
优化时用的Ultrasoft pseudopotentials,计算光学性质时换成推荐的Norm-conserving pseudopotentials,结果出错:...
The authors investigate the construction of norm-conserving 'soft-core' pseudopotentials with improved convergence properties of the plane-wave and perturbation expansions. The key factor is found to be the kinetic energy of the valence pseudo-orbitals. The total kinetic energy controls the convergence...
Star Here is 1 public repository matching this topic... SPMS table of pseudopotentials dftelectronic-structuresoftpseudopotentialsoncvpsptransferablenorm-conserving UpdatedJan 22, 2023 Improve this page Add a description, image, and links to thenorm-conservingtopic page so that developers can more eas...
By adding a nonlinear core correction to the well established dual space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew-Burke-Ernzerhof[J. Perdew, K. Burke, and M. Ernzerhof,Phys. Rev. Lett.77,3865(1996)10...