Efficient first-principles calculations of the electronic structure of periodic systems

M. M.G. Alemany; Manish Jain; Murilo L. Tiago; Yunkai Zhou; Yousef Saad; James R. Chelikowsky

doi:10.1016/j.cpc.2007.04.003

Efficient first-principles calculations of the electronic structure of periodic systems

M. M.G. Alemany, Manish Jain, Murilo L. Tiago, Yunkai Zhou, Yousef Saad, James R. Chelikowsky

Computer Science and Engineering

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

21 Scopus citations

Abstract

We have recently presented a real-space method for electronic-structure calculations of periodic systems that is based on the Hohenberg-Kohn-Sham density-functional theory. The method allows the computation of electronic properties of periodic systems in the spirit of traditional plane-wave approaches. In addition, it can be implemented efficiently on parallel computers. Here we will show that the method's inherent parallelism, in conjunction with a newly designed approach for solving the Kohn-Sham equations, enables the accurate study of the ionic and electronic properties of periodic systems containing thousands of atoms from first principles.

Original language	English (US)
Pages (from-to)	339-347
Number of pages	9
Journal	Computer Physics Communications
Volume	177
Issue number	4
DOIs	https://doi.org/10.1016/j.cpc.2007.04.003
State	Published - Aug 15 2007

Bibliographical note

Funding Information:
We would like to thank J.L. Martins and E.L. de la Grandmaison for helpful discussions. This work was funded by the National Science Foundation under grants ITR-0551195, ITR-0428774, and DMR-0551195, by the U.S. Department of Energy under grants DE-FG02-06ER46286 and DE-FG02-06ER15760, and by the Spanish Ministry of Education and Science (Program “Ramón y Cajal”). Computational support was provided by the National Energy Research Scientific Computing Center (NERSC), by the Minnesota Supercomputer Institute (MSI), by the Barcelona Supercomputer Center (BSC), and by the Galician Supercomputer Center (CESGA).

Keywords

Density-functional theory
Electronic structure
Iterative diagonalization
Pseudopotentials
Real-space method

Access

10.1016/j.cpc.2007.04.003

OpenUrl availability

Full text

Cite this

@article{f20b4096a4c640c6bbc454c37591b526,

title = "Efficient first-principles calculations of the electronic structure of periodic systems",

abstract = "We have recently presented a real-space method for electronic-structure calculations of periodic systems that is based on the Hohenberg-Kohn-Sham density-functional theory. The method allows the computation of electronic properties of periodic systems in the spirit of traditional plane-wave approaches. In addition, it can be implemented efficiently on parallel computers. Here we will show that the method's inherent parallelism, in conjunction with a newly designed approach for solving the Kohn-Sham equations, enables the accurate study of the ionic and electronic properties of periodic systems containing thousands of atoms from first principles.",

keywords = "Density-functional theory, Electronic structure, Iterative diagonalization, Pseudopotentials, Real-space method",

author = "Alemany, {M. M.G.} and Manish Jain and Tiago, {Murilo L.} and Yunkai Zhou and Yousef Saad and Chelikowsky, {James R.}",

note = "Funding Information: We would like to thank J.L. Martins and E.L. de la Grandmaison for helpful discussions. This work was funded by the National Science Foundation under grants ITR-0551195, ITR-0428774, and DMR-0551195, by the U.S. Department of Energy under grants DE-FG02-06ER46286 and DE-FG02-06ER15760, and by the Spanish Ministry of Education and Science (Program “Ram{\'o}n y Cajal”). Computational support was provided by the National Energy Research Scientific Computing Center (NERSC), by the Minnesota Supercomputer Institute (MSI), by the Barcelona Supercomputer Center (BSC), and by the Galician Supercomputer Center (CESGA).",

year = "2007",

month = aug,

day = "15",

doi = "10.1016/j.cpc.2007.04.003",

language = "English (US)",

volume = "177",

pages = "339--347",

journal = "Computer Physics Communications",

issn = "0010-4655",

publisher = "Elsevier",

number = "4",

}

TY - JOUR

T1 - Efficient first-principles calculations of the electronic structure of periodic systems

AU - Alemany, M. M.G.

AU - Jain, Manish

AU - Tiago, Murilo L.

AU - Zhou, Yunkai

AU - Saad, Yousef

AU - Chelikowsky, James R.

N1 - Funding Information: We would like to thank J.L. Martins and E.L. de la Grandmaison for helpful discussions. This work was funded by the National Science Foundation under grants ITR-0551195, ITR-0428774, and DMR-0551195, by the U.S. Department of Energy under grants DE-FG02-06ER46286 and DE-FG02-06ER15760, and by the Spanish Ministry of Education and Science (Program “Ramón y Cajal”). Computational support was provided by the National Energy Research Scientific Computing Center (NERSC), by the Minnesota Supercomputer Institute (MSI), by the Barcelona Supercomputer Center (BSC), and by the Galician Supercomputer Center (CESGA).

PY - 2007/8/15

Y1 - 2007/8/15

N2 - We have recently presented a real-space method for electronic-structure calculations of periodic systems that is based on the Hohenberg-Kohn-Sham density-functional theory. The method allows the computation of electronic properties of periodic systems in the spirit of traditional plane-wave approaches. In addition, it can be implemented efficiently on parallel computers. Here we will show that the method's inherent parallelism, in conjunction with a newly designed approach for solving the Kohn-Sham equations, enables the accurate study of the ionic and electronic properties of periodic systems containing thousands of atoms from first principles.

AB - We have recently presented a real-space method for electronic-structure calculations of periodic systems that is based on the Hohenberg-Kohn-Sham density-functional theory. The method allows the computation of electronic properties of periodic systems in the spirit of traditional plane-wave approaches. In addition, it can be implemented efficiently on parallel computers. Here we will show that the method's inherent parallelism, in conjunction with a newly designed approach for solving the Kohn-Sham equations, enables the accurate study of the ionic and electronic properties of periodic systems containing thousands of atoms from first principles.

KW - Density-functional theory

KW - Electronic structure

KW - Iterative diagonalization

KW - Pseudopotentials

KW - Real-space method

UR - http://www.scopus.com/inward/record.url?scp=34447309708&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34447309708&partnerID=8YFLogxK

U2 - 10.1016/j.cpc.2007.04.003

DO - 10.1016/j.cpc.2007.04.003

M3 - Article

AN - SCOPUS:34447309708

SN - 0010-4655

VL - 177

SP - 339

EP - 347

JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 4

ER -

Efficient first-principles calculations of the electronic structure of periodic systems

Abstract

Bibliographical note

Keywords

Access

OpenUrl availability

Other files and links

Fingerprint

Cite this