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<< Week of August 22 >>

Tuesday, August 19, 2014

Molecular Structures and Ab Initio Molecular Dynamics by Quantum Monte Carlo

Seminar: Special Seminar | August 19 | 2-3 p.m. | 775 Tan Hall

Professor Leonardo Guidoni, Computational, Biophysics, Biochemistry & Chemistry, University of L’Aquila, Italy

Department of Chemistry

Quantum Monte Carlo (QMC) methods are recently emerging as competitive tool to tackle the electronic structure of molecules with strong electron correlation. Recent progresses in the field have shown that QMC calculations can offer an accurate description of the relaxed geometrical parameters and of the electronic structure of molecules up to 100 atoms with unprecedented accuracy. This is now...   More >