Potential energy optimization and Monte Carlo simulations of the first hyperpolarizability: a comparative study

Shoresh Shafei; Mark G. Kuzyk

doi:10.1117/12.928873

15 October 2012 Potential energy optimization and Monte Carlo simulations of the first hyperpolarizability: a comparative study

Shoresh Shafei, Mark G. Kuzyk

Author Affiliations +

Proceedings Volume 8519, Nanophotonics and Macrophotonics for Space Environments VI; 85190D (2012) https://doi.org/10.1117/12.928873
Event: SPIE Optical Engineering + Applications, 2012, San Diego, California, United States

Abstract

We contrast two numerical approaches that are used to optimize the intrinsic hyperpolarizability: potential optimization and sum-rule-constrained Monte Carlo simulations. Our aim is to resolve inconsistencies between the two. We show that while the first method accurately reflects the properties of real physical systems, the second requires exotic hamiltonians that obey sum rules but may not represent a physical reality. Under certain extreme conditions, the sum-rule-constrained approach leads to systems that may not be representable by any Schrodinger Equation in differential equation form.

Citation Download Citation

Shoresh Shafei and Mark G. Kuzyk "Potential energy optimization and Monte Carlo simulations of the first hyperpolarizability: a comparative study", Proc. SPIE 8519, Nanophotonics and Macrophotonics for Space Environments VI, 85190D (15 October 2012); https://doi.org/10.1117/12.928873

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