Pseudopotentials periodic table: From H to Pu

被引：1447

作者：

Dal Corso, Andrea ^{[1
,2
]}

机构：

[1] Int Sch Adv Studies SISSA, I-34136 Trieste, Italy

[2] DEMOCRITOS IOM CNR Trieste, I-34136 Trieste, Italy

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 95卷

关键词：

Pseudopotentials; Plane-waves; Electronic structure; Elements; ELECTRONIC-STRUCTURE; MOLECULAR-DYNAMICS; WAVE; APPROXIMATION;

D O I：

10.1016/j.commatsci.2014.07.043

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We discuss the generation of a library of projector augmented-wave (PAW) and ultrasoft pseudopotentials (PPs) for all elements of the periodic table from H to Pu. The PPs are compared with two libraries: pslibrary.0.3.1 and the GBRV library (Garrity et al., 2013). The PPs are tested on the lattice constants of the fcc and bcc structures of the 63 elements of the GBRV library. The same parameters are used to generate fully relativistic PPs that are compared with the scalar relativistic PPs. The PPs of lanthanides and actinides are tested on all-electron data available in the literature. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：337 / 350

页数：14

共 49 条

[1] Ultrasoft pseudopotentials and projector augmented-wave data sets: application to diatomic molecules [J].

Adllan, Alwaleed Ahmed ;

Dal Corso, Andrea .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2011, 23 (42)

[2] LINEAR METHODS IN BAND THEORY [J].

ANDERSEN, OK .

PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083

[3] PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].

BACHELET, GB ;

HAMANN, DR ;

SCHLUTER, M .

PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228

[4] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[5] BAND STRUCTURES AND PSEUDOPOTENTIAL FORM FACTORS FOR 14 SEMICONDUCTORS OF DIAMOND AND ZINC-BLENDE STRUCTURES [J].

COHEN, ML ;

BERGSTRESSER, TK .

PHYSICAL REVIEW, 1966, 141 (02) :789-+

[6] Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt [J].

Dal Corso, A ;

Conte, AM .

PHYSICAL REVIEW B, 2005, 71 (11)

[7] Projector augmented wave method with spin-orbit coupling: Applications to simple solids and zincblende-type semiconductors [J].

Dal Corso, Andrea .

PHYSICAL REVIEW B, 2012, 86 (08)

[8] Projector augmented-wave method: Application to relativistic spin-density functional theory [J].

Dal Corso, Andrea .

PHYSICAL REVIEW B, 2010, 82 (07)

[9]

de Gironcoli S., arXiv

[10] Cohesive properties of the lanthanides: Effect of generalized gradient corrections and crystal structure [J].

Delin, A ;

Fast, L ;

Johansson, B ;

Eriksson, O ;

Wills, JM .

PHYSICAL REVIEW B, 1998, 58 (08) :4345-4351

← 1 2 3 4 5 →