This article is Dedicated to Professor Ji-Kang Feng on the occasion of his 73th birthday.
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Original Article
Modeling nonlinear optics of nanosystems with sum-over-states model†
Article first published online: 7 DEC 2011
DOI: 10.1002/jcc.21992
Copyright © 2011 Wiley Periodicals, Inc.
Additional Information
How to Cite
Tian, W. Q. (2012), Modeling nonlinear optics of nanosystems with sum-over-states model. J. Comput. Chem., 33: 466–470. doi: 10.1002/jcc.21992
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Publication History
- Issue published online: 10 JAN 2012
- Article first published online: 7 DEC 2011
- Manuscript Accepted: 17 OCT 2011
- Manuscript Revised: 13 OCT 2011
- Manuscript Received: 29 AUG 2011
Funded by
- State Key Lab of Urban Water Resource and Environment (HIT). Grant Number: 2009TS01
- National Key Laboratory of Materials Behaviors & Evaluation Technology in Space Environments (HIT)
- Open Project of State Key Laboratory of Supramolecular Structure and Materials (JLU). Grant Number: (SKLSSM201108)
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Keywords:
- nonlinear optics;
- nanosystem;
- sum-over-states;
- efficiency improvements;
- ladder rule
Abstract
Three-stage strategies (ladder rule, few state model (FSM), and parallelization) were proposed to improve the computational efficiency of the sum-over-states (SOS) model in nonlinear optics (NLO) modeling. Ladder rule decomposes NLO coefficients of the nth state into the (n−1)th term and the contribution from the (n−1)th to the nth state without loss of rigor in theory. FSM singles out the states with substantial contribution to NLO. Those strategies are universal to all (including revised and simplified) SOS models. The computing cost reduces roughly to C/(ni−1) (C is a constant and i is the rank (order) of the NLO coefficients). © 2011 Wiley Periodicals, Inc. J Comput Chem, 2012