Diagonalization methods in PARSEC

Yousef Saad; Yunkai Zhou; Constantine Bekas; Murilo L. Tiago; Jim Chelikowsky

doi:10.1002/pssb.200666816

Diagonalization methods in PARSEC

Yousef Saad
, Yunkai Zhou
, Constantine Bekas
, Murilo L. Tiago
, Jim Chelikowsky

Computer Science and Engineering

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

The Pseudopotential Algorithm for Real-Space Electronic Calculations (PARSEC) is a software package written by a team consisting of materials physicists and computer scientists over approximately one decade. During this period, the algorithms used in PARSEC have undergone a series of improvements. This paper reviews the nature of the eigenvalue problems encountered in solving the Kohn-Sham equations and discusses the evolution of the diagonalization methods used in PARSEC.

Original language	English (US)
Pages (from-to)	2188-2197
Number of pages	10
Journal	Physica Status Solidi (B) Basic Research
Volume	243
Issue number	9
DOIs	https://doi.org/10.1002/pssb.200666816
State	Published - Jul 2006

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10.1002/pssb.200666816

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title = "Diagonalization methods in PARSEC",

abstract = "The Pseudopotential Algorithm for Real-Space Electronic Calculations (PARSEC) is a software package written by a team consisting of materials physicists and computer scientists over approximately one decade. During this period, the algorithms used in PARSEC have undergone a series of improvements. This paper reviews the nature of the eigenvalue problems encountered in solving the Kohn-Sham equations and discusses the evolution of the diagonalization methods used in PARSEC.",

author = "Yousef Saad and Yunkai Zhou and Constantine Bekas and Tiago, \{Murilo L.\} and Jim Chelikowsky",

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AU - Saad, Yousef

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AU - Bekas, Constantine

AU - Tiago, Murilo L.

AU - Chelikowsky, Jim

PY - 2006/7

Y1 - 2006/7

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AB - The Pseudopotential Algorithm for Real-Space Electronic Calculations (PARSEC) is a software package written by a team consisting of materials physicists and computer scientists over approximately one decade. During this period, the algorithms used in PARSEC have undergone a series of improvements. This paper reviews the nature of the eigenvalue problems encountered in solving the Kohn-Sham equations and discusses the evolution of the diagonalization methods used in PARSEC.

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Diagonalization methods in PARSEC

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