A parallel code for a self-consistent charge density functional based tight binding method: Total energy calculations for extended systems

M. Haugk; J. Elsner; Th Heine; Th Frauenheim; G. Seifert

doi:10.1016/s0927-0256(98)00095-0

A parallel code for a self-consistent charge density functional based tight binding method: Total energy calculations for extended systems

M. Haugk, J. Elsner, Th Heine, Th Frauenheim, G. Seifert

Department of Chemistry

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

1 Citation (Scopus)

Abstract

We present a parallel version of a selfconsistent-charge density-functional based tight-binding (SCC-DFTB) method for total energy calculations and geometry optimizations of clusters and periodic structures. On single processor machines the SCC-DFTB method has been successfully applied to systems up to several hundred atoms with an accuracy comparable to sophisticated selfconsistent field density-functional theory (SCF-DFT) methods. The new parallel code allows to treat systems which are larger by an order of magnitude in reasonable time. The freely available ScaLAPACK and PBLAS libraries are used for linear algebra operations. We tested the scaling of our program for a realistic system (III-V semiconductor surface) with different sizes and give a short outlook on current applications.

Original language	English
Pages (from-to)	239-251
Number of pages	13
Journal	Computational Materials Science
Volume	13
Issue number	4
DOIs	https://doi.org/10.1016/s0927-0256(98)00095-0
Publication status	Published - 1999 Jan

Bibliographical note

Funding Information:
GS and TH thank Th. Steinke at Konrad-Zuse-Zentrum fur Informationstechnik Berlin (ZIB) for his support and useful discussions. We gratefully acknowledge the financial support form the Innovationskolleg Chemnitz and the Deutsche Forschungsgemeinschaft.

All Science Journal Classification (ASJC) codes

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

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title = "A parallel code for a self-consistent charge density functional based tight binding method: Total energy calculations for extended systems",

abstract = "We present a parallel version of a selfconsistent-charge density-functional based tight-binding (SCC-DFTB) method for total energy calculations and geometry optimizations of clusters and periodic structures. On single processor machines the SCC-DFTB method has been successfully applied to systems up to several hundred atoms with an accuracy comparable to sophisticated selfconsistent field density-functional theory (SCF-DFT) methods. The new parallel code allows to treat systems which are larger by an order of magnitude in reasonable time. The freely available ScaLAPACK and PBLAS libraries are used for linear algebra operations. We tested the scaling of our program for a realistic system (III-V semiconductor surface) with different sizes and give a short outlook on current applications.",

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note = "Funding Information: GS and TH thank Th. Steinke at Konrad-Zuse-Zentrum fur Informationstechnik Berlin (ZIB) for his support and useful discussions. We gratefully acknowledge the financial support form the Innovationskolleg Chemnitz and the Deutsche Forschungsgemeinschaft. ",

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T2 - Total energy calculations for extended systems

AU - Haugk, M.

AU - Elsner, J.

AU - Heine, Th

AU - Frauenheim, Th

AU - Seifert, G.

N1 - Funding Information: GS and TH thank Th. Steinke at Konrad-Zuse-Zentrum fur Informationstechnik Berlin (ZIB) for his support and useful discussions. We gratefully acknowledge the financial support form the Innovationskolleg Chemnitz and the Deutsche Forschungsgemeinschaft.

PY - 1999/1

Y1 - 1999/1

N2 - We present a parallel version of a selfconsistent-charge density-functional based tight-binding (SCC-DFTB) method for total energy calculations and geometry optimizations of clusters and periodic structures. On single processor machines the SCC-DFTB method has been successfully applied to systems up to several hundred atoms with an accuracy comparable to sophisticated selfconsistent field density-functional theory (SCF-DFT) methods. The new parallel code allows to treat systems which are larger by an order of magnitude in reasonable time. The freely available ScaLAPACK and PBLAS libraries are used for linear algebra operations. We tested the scaling of our program for a realistic system (III-V semiconductor surface) with different sizes and give a short outlook on current applications.

AB - We present a parallel version of a selfconsistent-charge density-functional based tight-binding (SCC-DFTB) method for total energy calculations and geometry optimizations of clusters and periodic structures. On single processor machines the SCC-DFTB method has been successfully applied to systems up to several hundred atoms with an accuracy comparable to sophisticated selfconsistent field density-functional theory (SCF-DFT) methods. The new parallel code allows to treat systems which are larger by an order of magnitude in reasonable time. The freely available ScaLAPACK and PBLAS libraries are used for linear algebra operations. We tested the scaling of our program for a realistic system (III-V semiconductor surface) with different sizes and give a short outlook on current applications.

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A parallel code for a self-consistent charge density functional based tight binding method: Total energy calculations for extended systems

Abstract

Bibliographical note

All Science Journal Classification (ASJC) codes

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