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A fast and accurate algorithm for QTAIM integration in solids

✍ Scribed by A. Otero-de-la-Roza; Víctor Luaña

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
491 KB
Volume
32
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A new algorithm is presented for the calculation of atomic properties, in the sense of the quantum theory of atoms in molecules. This new method, named QTREE, applies to solid‐state densities and allows the computation of the atomic properties of all the atoms in the crystal in seconds to minutes. The basis of the method is the recursive subdivision of a symmetry‐reduced wedge of the Wigner‐Seitz cell, which in turn is expressed as a union of tetrahedra, plus the use of β‐spheres to improve the performance. A considerable speedup is thus achieved compared with traditional quadrature‐based schemes, justified by the poor performance of the latter because of the particular features of atomic basins in solids. QTREE can use both analytical or interpolated densities, calculates all the atomic properties available, and converges to the correct values in the limit of infinite precision. Several gradient path tracing and integration techniques are tested. Basin volumes and charges for a selected set of 11 crystals are determined as a test of the new method. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011

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