MUSTSOLVIT · Multi-scale Computational Tool for Self-Consistent Calculations of Thermodynamic and Electronic Properties of Nanosized Solutes

The ultimate goal of this proposal is to develop a multi-scale computational tool for selfconsistent calculations of the electronic structure of nanosized solutes and the density distribution of solvent molecules around them. The aim of the project is to combine the advantages of the reference-interaction-site-model-self-consistent-field (RISM-SCF) methodology with the power of multi-scale algorithms based on wavelets. The proposed development of the wavelet solver for the RISM-SCF equations should essentially contribute to the state-of-the-art of the integral equations theory for molecular liquids. Hierarchal algorithms used in the approach can convert the original concept into a powerful computational tool and will allow me to construct a robust computational scheme for the self-consistent-field calculations. These findings together with the novel method of extracting and parameterization of the data on the bridge functional will make realistic accurate calculations of various properties of nanosized solutes. The output of the project will be a library of programs available in a timely and user-friendly manner to all potential participants. The developed computational tool bridges the gap between quantum and statistical mechanics, providing a deep insight and understanding on detailed arrangements of the electron and the solvent distributions. When partnered with linear scaling algorithms for quantum calculations, the method will yield chemists an ability to design novel materials with an unprecedented degree of control.