Irvsp: To obtain irreducible representations of electronic states in the VASP

We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions (e.g. WAVECAR) and space group operators (listed in OUTCAR)...

Celý popis

Podrobná bibliografia

Vydané v:	Computer physics communications Ročník 261; s. 107760
Hlavní autori:	Gao, Jiacheng, Wu, Quansheng, Persson, Clas, Wang, Zhijun
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Elsevier B.V 01.04.2021
Predmet:	First-principles calculations Irreducible representations Nonsymmorphic space groups Plane-wave basis Tight-binding hamiltonian Topological materials First-principles calculations Irreducible representations Tight-binding hamiltonian Nonsymmorphic space groups Topological materials Plane-wave basis
ISSN:	0010-4655, 1879-2944, 1879-2944
On-line prístup:	Získať plný text
Tagy:	Pridať tag Žiadne tagy, Buďte prvý, kto otaguje tento záznam!