Time-Dependent Properties and Real-Time Dynamics from Quasiclassical Quantum Simulations of Complex Systems

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The principle goal is to develop, test and apply novel ab initio simulation methods that allow to generate and/or analyze (in term of real-time-based properties) approximate quantum dynamics for complex molecular many-body systems in range of 10-100 atoms. The aim is to extract quasiclassical spectral information such as infrared spectra and scattering functions S(Q,omega) from quantum simulations. Essential to the chosen approach is the path integral formulation of quantum statistical mechanics and its implementation in terms of ab initio molecular dynamics techniques. In particular, the formalism based on Feynman's path centroid coordinate will be exploited in terms of computational schemes. In addition, various existing quantum correction schemes will be analyzed in terms of centroid concept and it is hoped that novel schemes can also be devised based on this analysis. Concerning applictions, both finite systems such as "floppy molecules" and "quantum clusters" and condensed matter systems such as water and ice will be covered.