PARSEC - The pseudopotential algorithm for real-space electronic structure calculations

Recent advances and novel applications to nano-structures

Leeor Kronik, Adi Makmal, Murilo L. Tiago, M. M.G. Alemany, Manish Jain, Xiangyang Huang, Yousef Saad, James R. Chelikowsky

Research output: Contribution to journalArticle

183 Citations (Scopus)

Abstract

We describe the formalism, as well as numerical and implementation issues behind PARSEC - the pseudopotential algorithm for real-space electronic structure calculations. Its current capabilities are illustrated via application of PARSEC to numerous problems in nanoscience.

Original languageEnglish (US)
Pages (from-to)1063-1079
Number of pages17
JournalPhysica Status Solidi (B) Basic Research
Volume243
Issue number5
DOIs
StatePublished - Apr 1 2006

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Nanoscience
pseudopotentials
Electronic structure
formalism
electronic structure

Cite this

PARSEC - The pseudopotential algorithm for real-space electronic structure calculations : Recent advances and novel applications to nano-structures. / Kronik, Leeor; Makmal, Adi; Tiago, Murilo L.; Alemany, M. M.G.; Jain, Manish; Huang, Xiangyang; Saad, Yousef; Chelikowsky, James R.

In: Physica Status Solidi (B) Basic Research, Vol. 243, No. 5, 01.04.2006, p. 1063-1079.

Research output: Contribution to journalArticle

Kronik, Leeor ; Makmal, Adi ; Tiago, Murilo L. ; Alemany, M. M.G. ; Jain, Manish ; Huang, Xiangyang ; Saad, Yousef ; Chelikowsky, James R. / PARSEC - The pseudopotential algorithm for real-space electronic structure calculations : Recent advances and novel applications to nano-structures. In: Physica Status Solidi (B) Basic Research. 2006 ; Vol. 243, No. 5. pp. 1063-1079.
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