Basic HTML version of Foils prepared 15 March 1996

Foil 34 Physical Optimization in Computational Chemistry

From Physical Optimization and Physical Computation CPSP713 Case studies in Computational Science -- Spring Semester 1996. by Geoffrey C. Fox
Hamiltonian (used) = Hamiltonianbasic (i.e. that given by Nature) +
HC = Hamiltonian ( Constraints from experimental measurements or chemical knowledge)
Then can either Evolve system by Monte Carlo
or equivalently HC is minimized by Simulated Annealing
Or one can Evolve system by Newton's Laws
or equivalently HC is minimized by Deterministic Annealing

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