Theory of Molecular Liquids: a Multiresolution Approach
Dr. Maxim V. Fedorov (Unilever Centre for Molecular Science Informatics, University of Cambridge, UK)

We propose a new hierarchical multiscale approach to the Integral Equations Theory of Molecular Liquids. The key idea of this method is the multiresolution representation of the density correlation functions in terms of discrete wavelet basis sets. This wavelet representation provides compact and accurate approximation of the correlation functions which leads to very efficient and adaptive numerical algorithms of the integral equations solution. This multiresolution approach is able to provide a rigorous basis for an efficient reduction of the initial multi-component system to a coarse-grained model by partial averaging over microscopic degrees of freedoms . Combination of this technique with Classical Density Functional Theory provides a solid theoretical and computational background for a description of complex molecular systems.

Relevant Publications: G.N Chuev. and M.V. Fedorov (2004). Wavelet algorithm for solving integral equations of molecular liquids. A test for reference interaction site model. // Journal of Computational Chemistry, 25, 1369. G.N Chuev and M.V. Fedorov (2004). Wavelet treatment of structure and thermodynamics of simple liquids. // Journal of Chemical Physics, 120, 1191. G.N Chuev and M.V. Fedorov (2004). Density functional method based on wavelets for quantum-classical systems. // International Journal of Quantum Chemistry, 100, 539.