Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules
نویسندگان
چکیده
منابع مشابه
Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules.
We apply time-dependent density functional theory to study the valence electron excitations of molecules and generalize the typically used time-propagation scheme and Casida's method to calculate the full wavevector dependent response function. This allows the computational study of dipole-forbidden valence electron transitions and the dispersion of spectral weight as a function of the wavevect...
متن کاملthe effect of functional/notional approach on the proficiency level of efl learners and its evaluation through functional test
in fact, this study focused on the following questions: 1. is there any difference between the effect of functional/notional approach and the structural approaches to language teaching on the proficiency test of efl learners? 2. can a rather innovative language test referred to as "functional test" ge devised so so to measure the proficiency test of efl learners, and thus be as much reliable an...
15 صفحه اولTime-dependent density functional calculation of e-H scattering.
Phase shifts for single-channel elastic electron-atom scattering are derived from time-dependent density functional theory. The H- ion is placed in a spherical box, its discrete spectrum found, and phase shifts deduced. Exact exchange yields an excellent approximation to the ground-state Kohn-Sham potential, while the adiabatic local density approximation yields good singlet and triplet phase s...
متن کاملthe use of appropriate madm model for ranking the vendors of mci equipments using fuzzy approach
abstract nowadays, the science of decision making has been paid to more attention due to the complexity of the problems of suppliers selection. as known, one of the efficient tools in economic and human resources development is the extension of communication networks in developing countries. so, the proper selection of suppliers of tc equipments is of concern very much. in this study, a ...
15 صفحه اولذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2010
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3503594