HONPAS: A linear scaling open-source solution for large system simulations

International Journal of Quantum Chemistry

Volumn 115, Issue 10, 2015, Pages 647-655

  Qin, Xinming ^a   Shang, Honghui ^a   Xiang, Hongjun ^a   Li, Zhenyu ^a,b   Yang, Jinlong ^a,b  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

Band Edge States; density matrix perturbation theory; Doped Semiconductors; HONPAS; HSE06; maximally localized Wannier functions; O(N); second order trace correcting

Indexed keywords

ALGORITHMS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; MATRIX ALGEBRA; MOLECULAR ORBITALS; OPEN SYSTEMS; PERTURBATION TECHNIQUES; QUANTUM THEORY;

BAND EDGE STATE; DENSITY-MATRIX PERTURBATION THEORY; DOPED SEMICONDUCTORS; HONPAS; HSE06; SECOND ORDERS; WANNIER FUNCTIONS;

ORBITAL CALCULATIONS;

EID: 84988287273     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24837     Document Type: Article

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