Počet záznamů: 1

Towards efficient ab initio calculations of electron scattering by polyatomic molecules: II. Efficient evaluation of exchange integrals

  1. 1.
    0347178 - UFCH-W 2011 RIV GB eng J - Článek v odborném periodiku
    Čársky, Petr
    Towards efficient ab initio calculations of electron scattering by polyatomic molecules: II. Efficient evaluation of exchange integrals.
    Journal of Physics B-Atomic Molecular and Optical Physics. Roč. 43, č. 17 (2010), s. 175204 ISSN 0953-4075
    Grant CEP: GA MŠk OC09079; GA MŠk(CZ) OC10046; GA ČR GA202/08/0631
    Výzkumný záměr: CEZ:AV0Z40400503
    Klíčová slova: ab initio calculations * electron scattering * polyatomic molecules
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 1.902, rok: 2010

    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.
    Trvalý link: http://hdl.handle.net/11104/0188011