Laboratório de Modelagem de Sistemas Complexos
Research endeavors within the LMSC-Laboratory involve students at every stage of their career. Undergraduates are encouraged to participate in the laboratory from their first semester on campus. Graduate students, postdoctoral researches and faculty members investigate topics ranging from biological chemistry to chaos theory.
For additional information on research activities within the LMSC-Laboratory, see the highlights below and visit faculty member's individual websites.
d-Quantum Mechanics Group
Our group is engaged in projects covering a wide range of interests in the field of condensed matter physics, most of them involving computer simulations of electronic structure. The research is mainly focused at the atomistic understanding of the electronic and structural properties of a variety of intriguing systems, ranging from biological molecules, liquid crystals to alloys.
Several different techniques are used to investigate the electronic structure of these systems, from fully ab initio calculations (at the Hartree-Fock and density functional theory level or even more accurate quantum chemical methods) to semi-empirical or empirical methods. Empirical potentials are also used in combinations with simulation procedures (e.g., Monte Carlo and Generalized Simulated Annealing GSA) to either obtain structures to be used in further quantum mechanical calculations, or to simply perform new molecular structures.
Recent applications include the study of bio-molecules (Protein Folding), Mass Spectroscopy (TOFMS-GSA), Binary Alloys and Hamiltonian Liquid Crystals, generalization of Arrhenius Theory and Chemical Kinetics, as well as the development of new approaches of Hartree-Fock theory (q-Hartree-Fock) .