Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2009

Идентификатор DOI: 10.1016/j.cplett.2009.06.072

Ключевые слова: Energy gradients, Fragment molecular orbital methods, Future applications, Geometry optimization, Numerical criteria, Silicon Nanowires, Molecular modeling, Molecular orbitals

Аннотация: We have developed and implemented the analytic energy gradient for the bond detachment scheme in the fragment molecular orbital method (FMO) suitable to describe solids, and applied it to the geometry optimization of a silicon nanowire at several levels of theory. In addition, we have examined in detail the effects of the particular choice of the fragmentation upon the accuracy and introduced a number of numerical criteria to characterize the errors. The established route is expected to provide guidance for future applications of FMO to surfaces, solids and nanosystems. (C) 2009 Elsevier B. V. All rights reserved.

Журнал: CHEMICAL PHYSICS LETTERS

Выпуск журнала: Vol. 477, Is. 1-3

Номера страниц: 169-175

ISSN журнала: 00092614

Место издания: AMSTERDAM

Издатель: ELSEVIER SCIENCE BV

• Fedorov D.G. (RICS,National Institute of Advanced Industrial Science and Technology (AIST))
• Kitaura K. (Graduate School of Pharmaceutical Sciences,Kyoto University)
• Avramov P.V. (Siberian Federal University)
• Jensen J.H. (Department of Chemistry,University of Copenhagen)

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