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), ...
Norm-conserving pseudopotential database (NCPS95) was prepared in 1995. This database is distributed by CD-R media. NCPS95 is updated in order to be available for 5d transition metals etc. In this database, lattice properties and electronic band structures without ghost bands are checked....
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...
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...
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format - pipidog/ONCVPSP
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...
仍然用Ultrasoft pseudopotentials,就可以计算光学性质.但好像help中说用Norm-conserving pseudopotentials计算...
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...
In present study, acceleration of density functional theory calculation using norm-conserving pseudopotential and plane wave (NCPP-PW) basis set has been performed. It did not use or parallelize commonly program packages (such as ABINIT, VASP, PWSCF, etc.) but propose prototypical program to carry...
仍然用Ultrasoft pseudopotentials,就可以计算光学性质.但好像help中说用Norm-conserving pseudopotentials计算...