High-throughput electronic band structure calculations: Challenges and tools

Computational Materials Science

Volumn 49, Issue 2, 2010, Pages 299-312

  Setyawan, Wahyu ^a   Curtarolo, Stefano ^a,b  

^a Duke University   (United States)

^b DUKE UNIVERSITY   (United States)

Author keywords

ACONVASP; AFLOW; Brillouin zone integration; Combinatorial materials science; Computer simulation; High throughput; VASP

Indexed keywords

AFLOW; AUTOMATIC FLOW; BRAVAIS LATTICES; BRILLOUIN ZONE INTEGRATION; BRILLOUIN ZONES; COMBINATORIAL MATERIALS SCIENCE; COMMON GROUND; COMPUTATIONAL CHALLENGES; COMPUTATIONAL SYSTEM; ELECTRONIC BAND STRUCTURE CALCULATION; FULLY INTEGRATED; HIGH SYMMETRY; HIGH-THROUGHPUT; HIGH-THROUGHPUT APPROACHES; KEY FACTORS; LSDA + U; OFF-LINE APPROACHES; UNIT CELLS; WEB INTERFACE;

BAND STRUCTURE; COMPUTATIONAL METHODS; EUROPIUM; STANDARDIZATION; THROUGHPUT;

COMPUTER SIMULATION;

EID: 77955414243     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.05.010     Document Type: Article

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