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349 results on '"Gritsenko O"'

40. Comparison of the accurate Kohn-Sham solution with the generalized gradient approximations (GGAs) for the S(sub N)2 reaction F(super -) + CH3F -> FCH3 + F(super -): a qualitative rule to predict success or failure of GGAs

Author

Gritsenko, O. V., Ensing, B., Schipper P. R. T., and Baerends E. J.

Subjects
Methane -- Chemical properties, Fluorine compounds -- Chemical properties, Iron compounds -- Chemical properties, Chemicals, plastics and rubber industries
Abstract

Kohn-Sham solutions are constructed from ab initio densities obtained with multireference configuration interaction (MRCI) calculations for the transition state (TS) and for the intermediate complex (IC) of a prototype symmetrical reaction. The generalized approximations (GGAs) overestimate the relative stability of the systems in the experiment.

Published
2000

44. On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies.

Author

Gritsenko, O. V., Mentel, Ł. M., and Baerends, E. J.

Subjects
*APPROXIMATION theory, *VALENCE bonds, *DENSITY functional theory, *LINEAR free energy relationship, *ENERGY density
Abstract

In spite of the high quality of exchange-correlation energies Exc obtained with the generalized gradient approximations (GGAs) of density functional theory, their xc potentials vxc are strongly deficient, yielding upshifts of ca. 5 eV in the orbital energy spectrum (in the order of 50% of highlying valence orbital energies). The GGAs share this deficiency with the local density approximation (LDA). We argue that this error is not caused by the incorrect long-range asymptotics of vxc or by self-interaction error. It arises from incorrect density dependencies of LDA and GGA exchange functionals leading to incorrect (too repulsive) functional derivatives (i.e., response parts of the potentials). The vxc potential is partitioned into the potential of the xc hole vxchole (twice the xc energy density xc), which determines Exc, and the response potential vresp, which does not contribute to Exc explicitly. The substantial upshift of LDA/GGA orbital energies is due to a too repulsive LDA exchange response potential vLDA xresp in the bulk region. Retaining the LDA exchange hole potential plus the B88 gradient correction to it but replacing the response parts of these potentials by the model orbital-dependent response potential vGLLBxresp of Gritsenko et al. [Phys. Rev. A 51, 1944 (1995)], which has the proper step-wise form, improves the orbital energies by more than an order of magnitude. Examples are given for the prototype molecules: dihydrogen, dinitrogen, carbon monoxide, ethylene, formaldehyde, and formic acid. [ABSTRACT FROM AUTHOR]

Published
2016
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49. Advantages and disadvantages of buying a home mortgage

Author

Pishna, О. and Gritsenko, O.

Subjects
економічні науки, loan, mortgage, annuity form, classic form, mortgage lending, economics, позика, іпотека, форма ануїтету, класична форма, іпотечне кредитування
Abstract

The article deals with the actual issue of mortgage lending in Ukraine. The housing issue is an acute issue nowadays and there are many risky points when signing a bank agreement. There is no consensus among scientists on the definition and classification of a mortgage. The comparative characteristics of the types of loan repayments make it possible to determine the optimal first payment option and the subsequent payment system.Efinition of the concept of mortgage its structure and comparison with respect to different banking structures.The problem of housing construction, mechanisms and instruments of its financing in Ukraine is actively discussed. This is particularly true of the crisis conditions under which the country is now developing. The work of leading domestic and foreign economists and financiers is devoted to the study of the problem of mortgage lending. The theoretical basis of this study was the works of Ukrainian scientists, such as: Timofeev VV, Lagutin VD, Busel VT, Vladichin VV, Yurkevich OM. Construction is one of the most promising industries that can turn people and businesses into high-yield investment resources. Thus, due to the development of the construction industry, several problems of modern Ukraine can be solved - social (providing housing for the population), financial (attracting the necessary investment resources to the country's economy), production (development of related industries such as construction materials production and others)., Статтю присвячено актуальному питанню іпотечного кредитування в Україні. Житлове питання гостро стоїть в наш час і має багато ризикових моментів під час підписання угоди з банком. Єдиної думки серед науковців відповідно до визначення і класифікації іпотеки не має. Порівняльна характеристика, видів погашення кредитів, дає змогу визначитись із оптимальним варіантом першого внеску і подальшої платіжної системи.

Published
2018

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