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Simulação computacional de sistemas complexos

Ab initio molecular dynamics

The structure and electronic properties of liquids characterized by the presence of hydrogen bond (HB) networks is investigated by first principles Molecular Dynamics. The main purpose is to understand, from a microscopic point of view, the relationship between topological features of the network (HB) and its electronic properties.

Density functional theory

Applications of density functional theory to the study of the electronic structure of chemical and biochemical systems. Development and application of functionals based on the two-electron reduced density matrix formalism.

Path integrals and quantum Monte Carlo

Application of semi-classical methods for describing mixed quantum-classical systems.

Statistical physics

Development and application of computer simulation methods to statistical physics. Generalized statistical mechanics (Tsallis statistics).