Navigation and service


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

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


begin
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

Servicemeu

Homepage

Logo

 

 

 

YOUR OPINION MATTERS!

 

Dear visitor,

To make our website suit your needs even more and to give it a more appealing design, we would like you to answer a few short questions.

Answering these questions will take approx. 10 min.

Start now Close window

Thank you for your support!

 

In case you have already taken part in our survey or in case you have no time to take part now, you can simply close the window by clicking "close".

If you have any questions on the survey, please do not hesitate to contact: webumfrage@fz-juelich.de.

 

Your Team at Forschungszentrum Jülich

 

Note: Forschungszentrum Jülich works with the market research institute SKOPOS to anonymously conduct and analyze the survey. SKOPOS complies with the statutory requirements on data protection as well as with the regulations of ADM (Arbeitskreis Deutscher Markt- und Sozialforschungsinstitute e.V.) and ESOMAR (Europäische Gesellschaft für Meinungs- und Marketingforschung). Your data will not be forwarded to third parties.