Interpolating wavelets in Kohn-Sham electronic structure calculations

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

3 Citations (Scopus)

Abstract

In many biology, chemistry and physics applications quantum mechanics is used to study material and process properties. The methods applied are however expensive in terms of computational as well as memory requirements and scale poorly. In this work we describe an alternative method based on wavelets with better scaling properties. We show how the Kohn-Sham equations, both spin polarized and spin unpolarized, are solved and give a description of pseudopotentials and a preconditioned conjugate gradient method to solve the Hartree potential and the Schrödinger equation. Example calculations for small molecules are given to show the validity of the method.
Original languageEnglish
Title of host publicationComputational Science - ICCS2001 (Proceedings International Conference, San Francisco CA, USA, May 28-30, 2001), Part I
EditorsV.N. Alexandrov, xx et al., B.A. Juliano, R.S. Renner, C.J. Kenneth Tan
Place of PublicationBerlin
PublisherSpringer
Pages541-550
ISBN (Print)3-540-42232-3
DOIs
Publication statusPublished - 2001

Publication series

NameLecture Notes in Computer Science
Volume2073
ISSN (Print)0302-9743

Fingerprint

electronic structure
conjugate gradient method
biology
pseudopotentials
quantum mechanics
chemistry
scaling
requirements
physics
molecules

Cite this

Markvoort, A. J., Pino, R., & Hilbers, P. A. J. (2001). Interpolating wavelets in Kohn-Sham electronic structure calculations. In V. N. Alexandrov, X. et al., B. A. Juliano, R. S. Renner, & C. J. Kenneth Tan (Eds.), Computational Science - ICCS2001 (Proceedings International Conference, San Francisco CA, USA, May 28-30, 2001), Part I (pp. 541-550). (Lecture Notes in Computer Science; Vol. 2073). Berlin: Springer. https://doi.org/10.1007/3-540-45545-0_63
Markvoort, Albert. J. ; Pino, R. ; Hilbers, P.A.J. / Interpolating wavelets in Kohn-Sham electronic structure calculations. Computational Science - ICCS2001 (Proceedings International Conference, San Francisco CA, USA, May 28-30, 2001), Part I. editor / V.N. Alexandrov ; xx et al. ; B.A. Juliano ; R.S. Renner ; C.J. Kenneth Tan. Berlin : Springer, 2001. pp. 541-550 (Lecture Notes in Computer Science).
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abstract = "In many biology, chemistry and physics applications quantum mechanics is used to study material and process properties. The methods applied are however expensive in terms of computational as well as memory requirements and scale poorly. In this work we describe an alternative method based on wavelets with better scaling properties. We show how the Kohn-Sham equations, both spin polarized and spin unpolarized, are solved and give a description of pseudopotentials and a preconditioned conjugate gradient method to solve the Hartree potential and the Schr{\"o}dinger equation. Example calculations for small molecules are given to show the validity of the method.",
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Markvoort, AJ, Pino, R & Hilbers, PAJ 2001, Interpolating wavelets in Kohn-Sham electronic structure calculations. in VN Alexandrov, X et al., BA Juliano, RS Renner & CJ Kenneth Tan (eds), Computational Science - ICCS2001 (Proceedings International Conference, San Francisco CA, USA, May 28-30, 2001), Part I. Lecture Notes in Computer Science, vol. 2073, Springer, Berlin, pp. 541-550. https://doi.org/10.1007/3-540-45545-0_63

Interpolating wavelets in Kohn-Sham electronic structure calculations. / Markvoort, Albert. J.; Pino, R.; Hilbers, P.A.J.

Computational Science - ICCS2001 (Proceedings International Conference, San Francisco CA, USA, May 28-30, 2001), Part I. ed. / V.N. Alexandrov; xx et al.; B.A. Juliano; R.S. Renner; C.J. Kenneth Tan. Berlin : Springer, 2001. p. 541-550 (Lecture Notes in Computer Science; Vol. 2073).

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

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N2 - In many biology, chemistry and physics applications quantum mechanics is used to study material and process properties. The methods applied are however expensive in terms of computational as well as memory requirements and scale poorly. In this work we describe an alternative method based on wavelets with better scaling properties. We show how the Kohn-Sham equations, both spin polarized and spin unpolarized, are solved and give a description of pseudopotentials and a preconditioned conjugate gradient method to solve the Hartree potential and the Schrödinger equation. Example calculations for small molecules are given to show the validity of the method.

AB - In many biology, chemistry and physics applications quantum mechanics is used to study material and process properties. The methods applied are however expensive in terms of computational as well as memory requirements and scale poorly. In this work we describe an alternative method based on wavelets with better scaling properties. We show how the Kohn-Sham equations, both spin polarized and spin unpolarized, are solved and give a description of pseudopotentials and a preconditioned conjugate gradient method to solve the Hartree potential and the Schrödinger equation. Example calculations for small molecules are given to show the validity of the method.

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Markvoort AJ, Pino R, Hilbers PAJ. Interpolating wavelets in Kohn-Sham electronic structure calculations. In Alexandrov VN, et al. X, Juliano BA, Renner RS, Kenneth Tan CJ, editors, Computational Science - ICCS2001 (Proceedings International Conference, San Francisco CA, USA, May 28-30, 2001), Part I. Berlin: Springer. 2001. p. 541-550. (Lecture Notes in Computer Science). https://doi.org/10.1007/3-540-45545-0_63