The computational cost of quantum Monte Carlo (QMC) calculations of realistic periodic systems depends strongly on the method of storing and evaluating the many-particle wave function. Previous work [A. J. Williamson et al., Phys. Rev. Lett. 87, 246406 (2001); D. Alf`e and M. J. Gillan, Phys. Rev. B 70, 161101 (2004)] has demonstrated the reduction of the O(N^3) cost of evaluating the Slater determinant with planewaves to O(N^2) using localized basis functions. We compare four polynomial approximations as basis functions -- interpolating Lagrange polynomials, interpolating piecewise-polynomial-form (pp-) splines, and basis-form (B-) splines (interpolating and smoothing). All these basis functions provide a similar speedup relative to the planewave basis. The pp-splines have eight times the memory requirement of the other methods. To test the accuracy of the basis functions, we apply them to the ground state structures of Si, Al, and MgO. The polynomial approximations differ in accuracy most strongly for MgO and smoothing B-splines most closely reproduce the planewave value for of the variational Monte Carlo energy. Using separate approximations for the Laplacian of the orbitals increases the accuracy sufficiently to justify the increased memory requirement, making smoothing B-splines, with separate approximation for the Laplacian, the preferred choice for approximating planewave-represented orbitals in QMC calculations.
We argue that Coulomb blockade phenomena are a useful probe of the cross-over to strong correlation in quantum dots. Through calculations at low density using variational and diffusion quantum Monte Carlo (up to r_s ~ 55), we find that the addition energy shows a clear progression from features associated with shell structure to those caused by commensurability of a Wigner crystal. This cross-over (which occurs near r_s ~ 20 for spin-polarized electrons) is, then, a signature of interaction-driven localization. As the addition energy is directly measurable in Coulomb blockade conductance experiments, this provides a direct probe of localization in the low density electron gas.
We study interaction-induced localization of electrons in an inhomogeneous quasi-one-dimensional system--a wire with two regions, one at low density and the other high. Quantum Monte Carlo techniques are used to treat the strong Coulomb interactions in the low density region, where localization of electrons occurs. The nature of the transition from high to low density depends on the density gradient--if it is steep, a barrier develops between the two regions, causing Coulomb blockade effects. Ferromagnetic spin polarization does not appear for any parameters studied. The picture emerging here is in good agreement with measurements of tunneling between two wires.
