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ICS-3 Group seminar
Determination of Particle Pair Potentials via Iterative Hypernetted Chain Inversion

Prof. Dr. Marco Heinen
Universidad de Guanajuato, Campus Leon, Mexico


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12 Dec 2017 10:30
end
12 Dec 2017 11:30
venue
Seminarraum A1-3, Building 04.6, Entrance E1

Abstract:

Henderson’s theorem for equilibrium systems with pairwise additive particle interactions states that the pair potential corresponding to a given set of pair-correlation functions is unique up to a constant. The pair potential can thus be determined from the pair correlations in principle. Nonetheless, great difficulties are encountered in the practical application of algorithms that aim to determine the pair potential from the particle correlations: The functional mapping from the potential to the correlation functions is highly non-linear, which renders its inversion a complex numerical task, especially in situations where the correlation functions are only known within a statistical uncertainty level.

I will present a new method named Iterative Hypernetted Chain Inversion (IHNCI) for the determination of pair potentials from given particle correlations. The IHNCI method represents a generalization of the established Iterative Boltzmann Inversion (IBI) method [Reith, Pütz & Müller-Plathe, J. Comput. Chem. 24, 1624 (2003)] with a generally improved reliability. In contrast to IBI, which is based entirely on real-space information, the IHNCI method uses both real-space and Fourier-conjugate, wavenumber-space correlation functions as its input.

Contact

Prof. Dr. Gerhard Naegele
Phone: +49 2461 61-2504
Fax: +49 2461 61-2280
email: g.naegele@fz-juelich.de

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