Geometry optimization of solids using delocalized internal coordinates

Autor:	Jan Andzelm, George Fitzgerald, R.D. King-Smith
Rok vydání:	2001
Předmět:	Set (abstract data type) Delocalized electron Work (thermodynamics) Classical mechanics Chemistry Stereochemistry Structure (category theory) General Physics and Astronomy Crystal structure Physical and Theoretical Chemistry Energy minimization Translational symmetry Unit (ring theory)
Zdroj:	Chemical Physics Letters. 335:321-326
ISSN:	0009-2614
Popis:	A new algorithm is presented that uses delocalized internal coordinates to optimize structures of periodic systems. The algorithm employs translational symmetry to construct the B matrix. It requires generation of all unique primitive internals in the unit cell. B is subsequently used to generate a set of delocalized internals as described in the earlier work by Pulay, Baker and coworkers for molecular systems. A detailed analysis of the algorithm for bulk Si is given, and the performance of the method in applications to surface reactions and zeolites is briefly mentioned.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d58582c13ec50dc05604c463cb7e89c7 https://doi.org/10.1016/s0009-2614(01)00030-6 Zobrazit plný text záznamu Full Text from ScienceDirect