Towards efficient ab initio calculations of electron scattering by polyatomic molecules: II. Efficient evaluation of exchange integrals
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F10%3A00347178" target="_blank" >RIV/61388955:_____/10:00347178 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Towards efficient ab initio calculations of electron scattering by polyatomic molecules: II. Efficient evaluation of exchange integrals
Original language description
In this paper it is shown that the complex Shavitt functions F-n(z) can be interpolated in the same way as the real Shavitt functions F-n(x) in electronic structure theory. This greatly accelerates the evaluation of exchange integrals in a mixed Gaussianand plane-wave basis. Together with other approximations reported previously this extends applications of ab initio calculations of electron scattering to larger molecules. The performance of the new program was tested for elastic scattering on a training set of eight molecules: H2O, CH4, CF4, ethylene, propane, cyclopropane, benzene and uracil. The vibrational electron energy loss spectra of benzene and uracil were calculated as an example to show that ab initio calculations are now feasible on a desktop computer for molecules of that size.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physics B-Atomic Molecular and Optical Physics
ISSN
0953-4075
e-ISSN
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Volume of the periodical
43
Issue of the periodical within the volume
17
Country of publishing house
GB - UNITED KINGDOM
Number of pages
6
Pages from-to
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UT code for WoS article
000281530200006
EID of the result in the Scopus database
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