Auxiliary basis expansions for large-scale electronic structure calculations Metadata
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Title
- Main Title Auxiliary basis expansions for large-scale electronic structure calculations
Creator
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Author: Jung, YousungCreator Type: Personal
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Author: Sodt, AlexanderCreator Type: Personal
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Author: Gill, Peter W. M.Creator Type: Personal
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Author: Head-Gordon, MartinCreator Type: Personal
Contributor
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Sponsor: USDOE Director. Office of Science. Office of Basic Energy Sciences, Computational Nanotechnology ProgramContributor Type: Organization
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Sponsor: National Institutes of Health. Small Business Innovation Research GrantsContributor Type: Organization
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Sponsor: Q-Chem Inc.Contributor Type: Organization
Publisher
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Name: Lawrence Berkeley National LaboratoryPlace of Publication: Berkeley, CaliforniaAdditional Info: Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (United States)
Date
- Creation: 2005-04-04
Language
- English
Description
- Content Description: One way to reduce the computational cost of electronic structure calculations is to employ auxiliary basis expansions to approximate 4 center integrals in terms of 2 and 3-center integrals, usually using the variationally optimum Coulomb metric to determine the expansion coefficients. However the long-range decay behavior of the auxiliary basis expansion coefficients has not been characterized. We find that this decay can be surprisingly slow. Numerical experiments on linear alkanes and a toy model both show that the decay can be as slow as 1/r in the distance between the auxiliary function and the fitted charge distribution. The Coulomb metric fitting equations also involve divergent matrix elements for extended systems treated with periodic boundary conditions. An attenuated Coulomb metric that is short-range can eliminate these oddities without substantially degrading calculated relative energies. The sparsity of the fit coefficients is assessed on simple hydrocarbon molecules, and shows quite early onset of linear growth in the number of significant coefficients with system size using the attenuated Coulomb metric. This means it is possible to design linear scaling auxiliary basis methods without additional approximations to treat large systems.
Subject
- Keyword: Electronic Structure
- Keyword: Hydrocarbons
- Keyword: Decay
- STI Subject Categories: 37 Inorganic, Organic, Physical And Analytical Chemistry
- Keyword: Matrix Elements
- Keyword: Boundary Conditions
- Keyword: Design
- Keyword: Charge Distribution
- Keyword: Alkanes
- Keyword: Metrics
Source
- Other Information: Journal Publication Date: 05/10/2005
Collection
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Name: Office of Scientific & Technical Information Technical ReportsCode: OSTI
Institution
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Name: UNT Libraries Government Documents DepartmentCode: UNTGD
Resource Type
- Article
Format
- Text
Identifier
- Report No.: LBNL--57454
- Grant Number: AC03-76SF00098
- Office of Scientific & Technical Information Report Number: 843011
- Archival Resource Key: ark:/67531/metadc781259