Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo.

Within ab initio Quantum Monte Carlo simulations, the leading numerical cost for large systems is the computation of the values of the Slater determinants in the trial wavefunction. Each Monte Carlo step requires finding the determinant of a dense matrix. This is most commonly iteratively evaluated using a rank-1 Sherman-Morrison updating scheme to avoid repeated explicit calculation of the inverse. The overall computational cost is, therefore, formally cubic in the number of electrons or matrix size. To improve the numerical efficiency of this procedure, we propose a novel multiple rank delayed update scheme. This strategy enables probability evaluation with an application of accepted moves to the matrices delayed until after a predetermined number of moves, K. The accepted events are then applied to the matrices en bloc with enhanced arithmetic intensity and computational efficiency via matrix-matrix operations instead of matrix-vector operations. This procedure does not change the underlying Monte Carlo sampling or its statistical efficiency. For calculations on large systems and algorithms such as diffusion Monte Carlo, where the acceptance ratio is high, order of magnitude improvements in the update time can be obtained on both multi-core central processing units and graphical processing units.

Parquet approximation for the 4x4 Hubbard cluster.

We present a numerical solution of the parquet approximation, a conserving diagrammatic approach which is self-consistent at both the single-particle and the two-particle levels. The fully irreducible vertex is approximated by the bare interaction thus producing the simplest approximation that one can perform with the set of equations involved in the formalism. The method is applied to the Hubbard model on a half-filled 4x4 cluster. Results are compared to those obtained from determinant quantum Monte Carlo (DQMC), FLuctuation EXchange (FLEX), and self-consistent second-order approximation methods. This comparison shows a satisfactory agreement with DQMC and a significant improvement over the FLEX or the self-consistent second-order approximation.

Sheared poloidal flow driven by mode conversion in tokamak plasmas.

A two-dimensional integral full-wave model is used to calculate poloidal forces driven by mode conversion in tokamak plasmas. In the presence of a poloidal magnetic field, mode conversion near the ion-ion hybrid resonance is dominated by a transition from the fast magnetosonic wave to the slow ion cyclotron wave. The poloidal field generates strong variations in the parallel wave spectrum that cause wave damping in a narrow layer near the mode conversion surface. The resulting poloidal forces in this layer drive sheared poloidal flows comparable to those in direct launch ion Bernstein wave experiments.