Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic 
Structure Methods

Neese, Frank

doi:10.1007/978-90-481-2853-2_11

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Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic Structure Methods

Neese, F. (2011). Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic Structure Methods. In Zaleśny, Papadopoulos, & Mezey (Eds.), Linear-Scaling Techniques in Computational Chemistry and Physics (pp. 227-261). Springer Science & Business Media.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0008-0F90-5 Version Permalink: https://hdl.handle.net/21.11116/0000-0008-0F91-4

Genre: Book Chapter

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Creators:
Neese, Frank¹, Author

Affiliations:
1Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, ou_persistent22

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Free keywords: Linear scaling; Fock matrix; Self-consistent field; Density fitting; Cholesky decomposition; Numerical integration; Pseudospectral approximations

Abstract: In this chapter a number of algorithms are described for the exact or approximate calculations of the Coulomb and Hartree-Fock exchange parts of the Fock matrix. Arguments in favor fo efficient approximations without linear scaling behavior are presented if the goal of the investigation is to solve typical every day computational chemistry problems. "Everyday computational problems" are in this context, understood as involving moleculaes with up to about 100 or 200 atoms. In particular, it is important to test new algorithms with respect to their efficiency in conjunctrion with basis sets and integral thresholds that are appropriate for actual application work. Some numerical examples for efficiency and accuracy of the methods that are discussed are provided.

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Language(s): eng - English

Dates: Date issued: 2011

Publication Status: Issued

Pages: 35

Publishing info: -

Table of Contents: -

Rev. Type: Peer

Identifiers: DOI: 10.1007/978-90-481-2853-2_11

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Title: Linear-Scaling Techniques in Computational Chemistry and Physics

Source Genre: Book

Creator(s):
Zaleśny¹, Editor
Papadopoulos², Editor
Mezey³, Editor
Leszczynski⁴, Author

Affiliations:
1 Molecular Modelling and Quantum Chemistry Group at the Wroclaw University of Technology, Poland, ou_persistent22
2 Institute of Organic and Pharmaceutical Chemistry, Greece, ou_persistent22
3 Scientific Modeling and Simulation Laboratory, Memorial University of Newfoundland, Canada, ou_persistent22
4 Nanotoxicity Center at JSU, USA, ou_persistent22

Publ. Info: Springer Science & Business Media

Pages: - Volume / Issue: - Sequence Number: - Start / End Page: 227 - 261 Identifier: ISBN: 978-90-481-2852-5