Development of novel, efficient methods for the construction of accurate potential energy surfaces of elementary chemical reactions

Description of the research topic

“The starting point of the theoretical investigation of chemical reactions is the exploration of their potential energy surface (PES). For the accurate calculation of the kinetics using quantum transition state theories and for the detailed investigation of the dynamics using quasiclassical trajectory calculations, one needs to evaluate the energies and the gradients, respectively, at 10^6-10^10 geometries. Due to the high cost of quantum chemical calculations, such a large number of evaluations is doable only if one fits an analytic function to the energies at significantly less (10^3-10^5), carefully-selected geometries and uses this so called analytic PES. The aim of the proposed research is to develop a novel, globally accurate analytic PES construction scheme that scale better with system size than previous methods by combining reactive force fields [1] and polynomial expansions [2], and to apply them for the investigation of the dynamics and the kinetics of elementary reactions.

References
1. Multisurface Adiabatic Reactive Molecular Dynamics, T Nagy, J Yosa Reyes, M Meuwly, Journal of Chemical Theory and Computation 10 (4), 1366–1375, 2014.

2. High-dimensional ab initio potential energy surfaces for reaction dynamics calculations, JM Bowman, G Czako, B Fu, Physical Chemistry Chemical Physics 13 (18), 8094-8111, 2011.”

Thesis supervisor: Tibor Nagy

Required language skills: English
Further requirements: linux shell programing, Fortran programming are beneficial, but not necessary

How to Apply?

If you are interested apply here: [PhD] György Hevesy Doctoral School of Chemistry – Eötvös Loránd University (elte.hu)

For more information visite the following website: György Hevesy Doctoral School of Chemistry (elte.hu)

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