Modeling computazionale

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– Development of computational methods for global optimization of atomic/molecular systems; for the sampling of conformational space in generalized statistical ensembles; for variable-cell crystal structure determination from X-ray powder diffraction data.
– Development of diffusion theory methods (solution of Smoluchowski equation) for the prediction of local and long time dynamics of synthetic and natural macromolecules, starting from appropriate static properties of the same systems.
– Development of massively multibody semi-empirical interaction potentials for the simulation of molecular systems containing sulfur with noble metal nanoparticles.
– Development and use of computational methods based on Classical Molecular Dynamics and Monte Carlo sampling for the study of thermal properties of metal nanoclusters/nanoalloys and molecular systems


Actions: include those activities that refer to:
– Constant recognition of the state of art in the topics mentioned before to develop solutions to open problems from the Research community.
– Mathematical formulation of the methods and implementation into appropriate computational software
– Parallel implementation of the algorithms within both shared memory (OpenMP), and distributed memory (MPI) paradigms in modern version of Fortran. Programs acceleration through the use of GPUs, via PGI CUDA Fortran programming.
– Application of the algorithms to concrete problems in Research



Ti rispoderemo al piu' presto. Grazie per averci contattato

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