Solving a Quantum Chemistry problem with Deterministic Global Optimization
Carlile Lavor (clavorime.unicamp.br)
Abstract: The Hartree-Fock method is well known in quantum chemistry, and widely used to obtain atomic and molecular eletronic wave functions, based on the minimization of a functional of the energy. This gives rise to a multi-extremal, nonconvex, polynomial optimization problem. We give a novel mathematical programming formulation of the problem, which we solve by using a spatial branch-and-Bound algorithm. Lower bounds are obtained by solving a tight linear relaxation of the problem derived prom an exact reformulation based on reduction constraints (a subset of RLT constraints). The proposed approach was successfully applied to the ground-state of the He and Be atoms.
Keywords: Hartree-Fock method, global optimization, branch and bound, reduction constraints
Category 1: Applications -- Science and Engineering (Basic Sciences Applications )
Category 2: Applications -- Science and Engineering (Biomedical Applications )
Category 3: Global Optimization (Applications )
Citation: Internal report 2004.31, DEI Politecnico di Milano, Oct. 2004.
Entry Submitted: 07/12/2005
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