Multiresolution quantum chemistry in multiwavelet bases

Robert J. Harrison; George I. Fann; Takeshi Yanai; Gregory Beylkin

doi:10.1007/3-540-44864-0_11

Multiresolution quantum chemistry in multiwavelet bases

Robert J. Harrison
, George I. Fann
, Takeshi Yanai
, Gregory Beylkin

Applied Mathematics and Statistics

Stony Brook University

University of Colorado Boulder

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

60 Scopus citations

Abstract

Multiresolution analysis in multiwavelet bases is being investigated as an alternative computational framework for molecular electronic structure calculations. The features that make it attractive include an orthonormal basis, fast algorithms with guaranteed precision and sparse representations of many operators (e.g., Green functions). In this paper, we discuss the multiresolution formulation of quantum chemistry including application to density functional theory and developments that make practical computation in three and higher dimensions.

Original language	English
Title of host publication	Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Editors	Peter M. A. Sloot, David Abramson, Alexander V. Bogdanov, Yuriy E. Gorbachev, Jack J. Dongarra, Albert Y. Zomaya
Publisher	Springer Verlag
Pages	103-110
Number of pages	8
ISBN (Print)	3540401970, 9783540401971
DOIs	https://doi.org/10.1007/3-540-44864-0_11
State	Published - 2003

Publication series

Name	Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume	2660

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10.1007/3-540-44864-0_11

Cite this

Harrison, R. J., Fann, G. I., Yanai, T., & Beylkin, G. (2003). Multiresolution quantum chemistry in multiwavelet bases. In P. M. A. Sloot, D. Abramson, A. V. Bogdanov, Y. E. Gorbachev, J. J. Dongarra, & A. Y. Zomaya (Eds.), Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (pp. 103-110). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 2660). Springer Verlag. https://doi.org/10.1007/3-540-44864-0_11

Harrison, Robert J. ; Fann, George I. ; Yanai, Takeshi et al. / Multiresolution quantum chemistry in multiwavelet bases. Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). editor / Peter M. A. Sloot ; David Abramson ; Alexander V. Bogdanov ; Yuriy E. Gorbachev ; Jack J. Dongarra ; Albert Y. Zomaya. Springer Verlag, 2003. pp. 103-110 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)).

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title = "Multiresolution quantum chemistry in multiwavelet bases",

abstract = "Multiresolution analysis in multiwavelet bases is being investigated as an alternative computational framework for molecular electronic structure calculations. The features that make it attractive include an orthonormal basis, fast algorithms with guaranteed precision and sparse representations of many operators (e.g., Green functions). In this paper, we discuss the multiresolution formulation of quantum chemistry including application to density functional theory and developments that make practical computation in three and higher dimensions.",

author = "Harrison, \{Robert J.\} and Fann, \{George I.\} and Takeshi Yanai and Gregory Beylkin",

year = "2003",

doi = "10.1007/3-540-44864-0\_11",

language = "English",

isbn = "3540401970",

series = "Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)",

publisher = "Springer Verlag",

pages = "103--110",

editor = "Sloot, \{Peter M. A.\} and David Abramson and Bogdanov, \{Alexander V.\} and Gorbachev, \{Yuriy E.\} and Dongarra, \{Jack J.\} and Zomaya, \{Albert Y.\}",

booktitle = "Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)",

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Harrison, RJ, Fann, GI, Yanai, T & Beylkin, G 2003, Multiresolution quantum chemistry in multiwavelet bases. in PMA Sloot, D Abramson, AV Bogdanov, YE Gorbachev, JJ Dongarra & AY Zomaya (eds), Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), vol. 2660, Springer Verlag, pp. 103-110. https://doi.org/10.1007/3-540-44864-0_11

Multiresolution quantum chemistry in multiwavelet bases. / Harrison, Robert J.; Fann, George I.; Yanai, Takeshi et al.
Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). ed. / Peter M. A. Sloot; David Abramson; Alexander V. Bogdanov; Yuriy E. Gorbachev; Jack J. Dongarra; Albert Y. Zomaya. Springer Verlag, 2003. p. 103-110 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 2660).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

TY - CHAP

T1 - Multiresolution quantum chemistry in multiwavelet bases

AU - Harrison, Robert J.

AU - Fann, George I.

AU - Yanai, Takeshi

AU - Beylkin, Gregory

PY - 2003

Y1 - 2003

N2 - Multiresolution analysis in multiwavelet bases is being investigated as an alternative computational framework for molecular electronic structure calculations. The features that make it attractive include an orthonormal basis, fast algorithms with guaranteed precision and sparse representations of many operators (e.g., Green functions). In this paper, we discuss the multiresolution formulation of quantum chemistry including application to density functional theory and developments that make practical computation in three and higher dimensions.

AB - Multiresolution analysis in multiwavelet bases is being investigated as an alternative computational framework for molecular electronic structure calculations. The features that make it attractive include an orthonormal basis, fast algorithms with guaranteed precision and sparse representations of many operators (e.g., Green functions). In this paper, we discuss the multiresolution formulation of quantum chemistry including application to density functional theory and developments that make practical computation in three and higher dimensions.

UR - https://www.scopus.com/pages/publications/35248847018

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DO - 10.1007/3-540-44864-0_11

M3 - Chapter

SN - 3540401970

SN - 9783540401971

T3 - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

SP - 103

EP - 110

BT - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

A2 - Sloot, Peter M. A.

A2 - Abramson, David

A2 - Bogdanov, Alexander V.

A2 - Gorbachev, Yuriy E.

A2 - Dongarra, Jack J.

A2 - Zomaya, Albert Y.

PB - Springer Verlag

ER -

Harrison RJ, Fann GI, Yanai T, Beylkin G. Multiresolution quantum chemistry in multiwavelet bases. In Sloot PMA, Abramson D, Bogdanov AV, Gorbachev YE, Dongarra JJ, Zomaya AY, editors, Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). Springer Verlag. 2003. p. 103-110. (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)). doi: 10.1007/3-540-44864-0_11

Multiresolution quantum chemistry in multiwavelet bases

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