Solution of large eigenvalue problems in electronic structure calculations

Y. Saad; A. Stathopoulos; J. Chelikowsky; K. Wu; S. Öğüt

doi:10.1007/BF01731934

Solution of large eigenvalue problems in electronic structure calculations

Y. Saad, A. Stathopoulos, J. Chelikowsky, K. Wu, S. Öğüt

Computer Science and Engineering

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

64 Scopus citations

Abstract

Predicting the structural and electronic properties of complex systems is one of the outstanding problems in condensed matter physics. Central to most methods used in molecular dynamics is the repeated solution of large eigenvalue problems. This paper reviews the source of these eigenvalue problems, describes some techniques or solving them, and addresses the difficulties and challenges which are faced. Parallel implementations are also discussed.

Original language	English (US)
Pages (from-to)	563-578
Number of pages	16
Journal	BIT Numerical Mathematics
Volume	36
Issue number	3
DOIs	https://doi.org/10.1007/BF01731934
State	Published - Sep 1996

Keywords

Eigenvalue problem
Electronic structure calculation
Paralell implementation

Access

10.1007/BF01731934

OpenUrl availability

Full text

Cite this

@article{602219d48a6841d88c0f98d52553af89,

title = "Solution of large eigenvalue problems in electronic structure calculations",

abstract = "Predicting the structural and electronic properties of complex systems is one of the outstanding problems in condensed matter physics. Central to most methods used in molecular dynamics is the repeated solution of large eigenvalue problems. This paper reviews the source of these eigenvalue problems, describes some techniques or solving them, and addresses the difficulties and challenges which are faced. Parallel implementations are also discussed.",

keywords = "Eigenvalue problem, Electronic structure calculation, Paralell implementation",

author = "Y. Saad and A. Stathopoulos and J. Chelikowsky and K. Wu and S. {\"O}ğ{\"u}t",

year = "1996",

month = sep,

doi = "10.1007/BF01731934",

language = "English (US)",

volume = "36",

pages = "563--578",

journal = "BIT Numerical Mathematics",

issn = "0006-3835",

publisher = "Springer Netherlands",

number = "3",

}

TY - JOUR

T1 - Solution of large eigenvalue problems in electronic structure calculations

AU - Saad, Y.

AU - Stathopoulos, A.

AU - Chelikowsky, J.

AU - Wu, K.

AU - Öğüt, S.

PY - 1996/9

Y1 - 1996/9

N2 - Predicting the structural and electronic properties of complex systems is one of the outstanding problems in condensed matter physics. Central to most methods used in molecular dynamics is the repeated solution of large eigenvalue problems. This paper reviews the source of these eigenvalue problems, describes some techniques or solving them, and addresses the difficulties and challenges which are faced. Parallel implementations are also discussed.

AB - Predicting the structural and electronic properties of complex systems is one of the outstanding problems in condensed matter physics. Central to most methods used in molecular dynamics is the repeated solution of large eigenvalue problems. This paper reviews the source of these eigenvalue problems, describes some techniques or solving them, and addresses the difficulties and challenges which are faced. Parallel implementations are also discussed.

KW - Eigenvalue problem

KW - Electronic structure calculation

KW - Paralell implementation

UR - http://www.scopus.com/inward/record.url?scp=1542708385&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=1542708385&partnerID=8YFLogxK

U2 - 10.1007/BF01731934

DO - 10.1007/BF01731934

M3 - Article

AN - SCOPUS:1542708385

SN - 0006-3835

VL - 36

SP - 563

EP - 578

JO - BIT Numerical Mathematics

JF - BIT Numerical Mathematics

IS - 3

ER -

Solution of large eigenvalue problems in electronic structure calculations

Abstract

Keywords

Access

OpenUrl availability

Other files and links

Fingerprint

Cite this