FOHI approach [see Refs. ] is an atomic partitioning method based on the idea of Hirshfeld [see Ref. ], that is, the use diffuse boundaries resembling, as much as possible, the isolated atom densities but including the influence of the other atoms.
Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combined ab initio and density functional study
Article first published online: 12 FEB 2014
Copyright © 2014 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 35, Issue 11, pages 829–838, 30 April 2014
How to Cite
How to cite this article: J. Comput. Chem. 2014, 35, 829–838. DOI: 10.1002/jcc.23549, , , , , , .
- Issue published online: 19 MAR 2014
- Article first published online: 12 FEB 2014
- Manuscript Accepted: 22 JAN 2014
- Manuscript Revised: 20 JAN 2014
- Manuscript Received: 11 NOV 2013
- Centre National de la research scientifique (CNRS), Projets internationaux de coopération scientifique, PICS project (N°-6115). Computational resources: (1) This work was granted access to the HPC resources of [CCRT/CINES/IDRIS] under the allocation 2013-2014 [n° i2013087031] made by GENCI (Grand Equipement National de Calcul Intensif). (2) High-Performance Computing Infrastructure for South East Europe's Research Communities (HP-SEE) contract number 261499. (3) Cy-Tera resources, a co-fund by the European Regional Development Fund and the Republic of Cyprus through the Research Promotion Foundation (Project Cy-Tera “NEA YPODOMI/STRATI/0308/31”)
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