Molecular physics and chemistry applications of quantum Monte Carlo

摘要: We discuss recent work with the diffusion quantum Monte Carlo (QMC) method in its application to molecular systems. The formal correspondence of imaginary-time Schrodinger equation a allows one calculate mechanical expectation values as averages over an ensemble random walks. report on atomic and total energies, well properties including electron affinities, binding reaction barriers, moments electronic charge distribution. A brief discussion is given how standard QMC must be modified for calculating properties. Calculated energies are presented number systems, He, F, F−, H2, N, N2. Recent progress extending basic approach calculation “analytic” (as opposed finite-difference) derivatives energy presented, together H2 potential-energy curve obtained using analytic derivatives.