A Fast and Efficient Algorithm for Slater Determinant Updates in Quantum Monte Carlo Simulations

We present an efficient low-rank updating algorithm for updating the trial wavefunctions used in Quantum Monte Carlo (QMC) simulations. The algorithm is based on low-rank updating of the Slater determinants. In particular, the computational complexity of the algorithm is O(kN) during the k-th step compared with traditional algorithms that require O(N^2) computations, where N is the system size. For single determinant trial wavefunctions the new algorithm is faster than the traditional O(N^2) Sherman-Morrison algorithm for up to O(N) updates. For multideterminant configuration-interaction type trial wavefunctions of M+1 determinants, the new algorithm is significantly more efficient, saving both O(MN^2) work and O(MN^2) storage. The algorithm enables more accurate and significantly more efficient QMC calculations using configuration interaction type wavefunctions

Density-density functionals and effective potentials in many-body electronic structure calculations

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.Comment: five figure

Pseudogap and antiferromagnetic correlations in the Hubbard model

Using the dynamical cluster approximation and quantum monte carlo we calculate the single-particle spectra of the Hubbard model with next-nearest neighbor hopping $t'$. In the underdoped region, we find that the pseudogap along the zone diagonal in the electron doped systems is due to long range antiferromagnetic correlations. The physics in the proximity of $(0,\pi)$ is dramatically influenced by $t'$ and determined by the short range correlations. The effect of $t'$ on the low energy ARPES spectra is weak except close to the zone edge. The short range correlations are sufficient to yield a pseudogap signal in the magnetic susceptibility, produce a concomitant gap in the single-particle spectra near $(\pi,\pi/2)$ but not necessarily at a location in the proximity of Fermi surface.Comment: 5 pages, 4 figure

Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions

We investigate Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions. Several variants of the basic techniques are studied, including limiting the variations in the weighting factors which arise in correlated sampling estimations of the energy and its variance. We investigate the numerical stability of the techniques and identify two reasons why variance minimization exhibits superior numerical stability to energy minimization. The characteristics of each method are studied using a non-interacting 64-electron model of crystalline silicon. While our main interest is in solid state systems, the issues investigated are relevant to Monte Carlo studies of atoms, molecules and solids. We identify a robust and efficient variance minimization scheme for optimizing wave functions for large systems.Comment: 14 pages, including 7 figures. To appear in Phys. Rev. B. For related publications see http://www.tcm.phy.cam.ac.uk/Publications/many_body.htm