Paper Info
Title
Communications on quantum similarity, part 3: a geometric-quantum similarity molecular superposition algorithm.
Abstract
This work describes a new procedure to obtain optimal molecular superposition based on quantum similarity (QS): the geometric-quantum similarity molecular superposition (GQSMS) algorithm. It has been inspired by the QS Aufbau principle, already described in a previous work, to build up coherently quantum similarity matrices (QSMs). The cornerstone of the present superposition technique relies upon the fact that quantum similarity integrals (QSIs), defined using a GTO basis set, depend on the squared intermolecular atomic distances. The resulting QSM structure, constructed under the GQSMS algorithm, becomes not only optimal in terms of its QSI elements but can also be arranged to produce a positive definite matrix global structure. Kruskal minimum spanning trees are also discussed as a device to order molecular sets described in turn by means of QSM. Besides the main subject of this work, focused on MS and QS, other practical considerations are also included in this study: essentially the use of elementary Jacobi rotations as QSM refinement tools and inward functions as QSM scaling methods. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 582-599, 2011
Year
DOI
Venue
2011
10.1002/jcc.21644
JOURNAL OF COMPUTATIONAL CHEMISTRY
Keywords
Field
DocType
molecular superposition (MS),quantum similarity (QS),QS matrices,QS integrals,Carbo QS index,QS Aufbau principle,geometric QS MS algorithm,Kruskal trees,restricted elementary Jacobi rotations,inward functions of QS matrices
Quantum,Superposition principle,Square (algebra),Matrix (mathematics),Computational chemistry,Positive-definite matrix,Algorithm,Spanning tree,Kruskal's algorithm,Mathematics,Aufbau principle
Journal
Volume
Issue
ISSN
32
4
0192-8651
Citations 
PageRank 
References 
1
0.37
12
Authors
3
Name
Order
Citations
PageRank
Ramon Carbó-Dorca119928.14
E Besalú2426.09
Luz Dary Mercado330.77