Number of the records: 1
Towards efficient ab initio calculations of electron scattering by polyatomic molecules: II. Efficient evaluation of exchange integrals
- 1.
SYSNO ASEP 0347178 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Towards efficient ab initio calculations of electron scattering by polyatomic molecules: II. Efficient evaluation of exchange integrals Author(s) Čársky, Petr (UFCH-W) RID, ORCID Source Title Journal of Physics B-Atomic Molecular and Optical Physics. - : Institute of Physics Publishing - ISSN 0953-4075
Roč. 43, č. 17 (2010), s. 175204Number of pages 6 s. Language eng - English Country GB - United Kingdom Keywords ab initio calculations ; electron scattering ; polyatomic molecules Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects OC09079 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) OC10046 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA202/08/0631 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000281530200006 DOI 10.1088/0953-4075/43/17/175204 Annotation 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 Gaussian and 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2011
Number of the records: 1