Session S6 - Large-Scale Computational Approaches to Few-Body Physics Problems.
INVITED session, Wednesday afternoon, March 24
516AB, Palais des Congres
Recent developments of quantum Monte Carlo (QMC) for electronic structure calculations of clusters, other nanomaterials and quantum systems will be reviewed. QMC methodology is based on a combination of analytical insights about properties of exact wavefunctions, explicit treatment of electron-electron correlation and robustness of computational stochastic techniques. In the course of QMC development for calculations of real materials, small and medium size clusters proved to be invaluable systems both for testing and for revealing unique insights into electron correlation effects in nanostructured materials. The method shows remarkable accuracy which will be demonstrated on calculations of magnetic states of transition metal atoms encapsulated in silicon cluster cages, optical excitations in quantum nanodots and molecules and on studies of reactions in biomolecular metallic centers. Indeed, in some cases QMC turned out to be the only feasible method to provide the necessary accuracy. I will also discuss current QMC developments in using correlated sampling techniques for efficient evaluation of energy differences, efforts to reach beyond the fixed-node approximation and on incorporating QMC methods into multi-scale simulation approaches.
In collaboration with P. Sen, L.K. Wagner, Z.M. Helms, M. Bajdich, G. Drobny, and J.C. Grossman. Supported by NSF, ONR and DARPA.