A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction formed from Hartree-Fock orbitals. With the largest basis set, the mean absolute deviation from experimental atomization energies for the G2 set is 3.0 kcal/mol...

Bull, A. T. (1980) in Contemporary Microbial Ecology (Ellwood, D. C., Latham, M. J., Hedger, J. N., Lynch, J. M. & Slater, J. H., eds.), pp. 107-136, Academic Press, London Bull, A. T. & Slater, J. H. (1982) in Microbial Interactwns and Communities (Bull, A. T. & Slater, J. H., eds.), vol. 1, pp. 1-12, Academic Press, London Cain, R. B. (1981) in Microbial Degradation of Xenobwtics and Recalcit...

A method is presented for using truncated, maximally localized Wannier functions to introduce sparsity into the Slater determinant part of the trial wave function in quantum Monte Carlo calculations. When combined with an efficient numerical evaluation of these localized orbitals, the dominant cost in the calculation, namely, the evaluation of the Slater determinant, scales linearly with system...

We discuss quantum correlations in systems of indistinguishable particles in relation to entanglement in composite quantum systems consisting of well separated subsystems. Our studies are motivated by recent experiments and theoretical investigations on quantum dots and neutral atoms in microtraps as tools for quantum information processing. We present analogies between distinguishable particle...