Determination of the rank of an integration lattice

The continuing and widespread use of lattice rules for high-dimensional numerical quadrature is driving the development of a rich and detailed theory. Part of this theory is devoted to computer searches for rules, appropriate to particular situations. In some applications, one is interested in obtaining the (lattice) rank of a lattice rule Q(Λ) directly from the elements of a generator matrix B (possibly in upper triangular lattice form) of the corresponding dual lattice Λ⊥. We treat this problem in detail, demonstrating the connections between this (lattice) rank and the conventional matrix rank deficiency of modulo p versions of B

Abelian and non-abelian symmetries in infinite projected entangled pair states

We explore in detail the implementation of arbitrary abelian and non-abelian symmetries in the setting of infinite projected entangled pair states on the two-dimensional square lattice. We observe a large computational speed-up; easily allowing bond dimensions $D = 10$ in the square lattice Heisenberg model at computational effort comparable to calculations at $D = 6$ without symmetries. We also find that implementing an unbroken symmetry does not negatively affect the representative power of the state and leads to identical or improved ground-state energies. Finally, we point out how to use symmetry implementations to detect spontaneous symmetry breaking.Comment: 18 pages, submitted to SciPost Physic

Crystal lattice properties fully determine short-range interaction parameters for alkali and halide ions

Accurate models of alkali and halide ions in aqueous solution are necessary for computer simulations of a broad variety of systems. Previous efforts to develop ion force fields have generally focused on reproducing experimental measurements of aqueous solution properties such as hydration free energies and ion-water distribution functions. This dependency limits transferability of the resulting parameters because of the variety and known limitations of water models. We present a solvent-independent approach to calibrating ion parameters based exclusively on crystal lattice properties. Our procedure relies on minimization of lattice sums to calculate lattice energies and interionic distances instead of equilibrium ensemble simulations of dense fluids. The gain in computational efficiency enables simultaneous optimization of all parameters for Li+, Na+, K+, Rb+, Cs+, F-, Cl-, Br-, and I- subject to constraints that enforce consistency with periodic table trends. We demonstrate the method by presenting lattice-derived parameters for the primitive model and the Lennard-Jones model with Lorentz-Berthelot mixing rules. The resulting parameters successfully reproduce the lattice properties used to derive them and are free from the influence of any water model. To assess the transferability of the Lennard-Jones parameters to aqueous systems, we used them to estimate hydration free energies and found that the results were in quantitative agreement with experimentally measured values. These lattice-derived parameters are applicable in simulations where coupling of ion parameters to a particular solvent model is undesirable. The simplicity and low computational demands of the calibration procedure make it suitable for parametrization of crystallizable ions in a variety of force fields.Comment: 9 pages, 5 table

Efficient adaptive integration of functions with sharp gradients and cusps in n-dimensional parallelepipeds

In this paper, we study the efficient numerical integration of functions with sharp gradients and cusps. An adaptive integration algorithm is presented that systematically improves the accuracy of the integration of a set of functions. The algorithm is based on a divide and conquer strategy and is independent of the location of the sharp gradient or cusp. The error analysis reveals that for a $C^0$ function (derivative-discontinuity at a point), a rate of convergence of $n+1$ is obtained in $R^n$. Two applications of the adaptive integration scheme are studied. First, we use the adaptive quadratures for the integration of the regularized Heaviside function---a strongly localized function that is used for modeling sharp gradients. Then, the adaptive quadratures are employed in the enriched finite element solution of the all-electron Coulomb problem in crystalline diamond. The source term and enrichment functions of this problem have sharp gradients and cusps at the nuclei. We show that the optimal rate of convergence is obtained with only a marginal increase in the number of integration points with respect to the pure finite element solution with the same number of elements. The adaptive integration scheme is simple, robust, and directly applicable to any generalized finite element method employing enrichments with sharp local variations or cusps in $n$-dimensional parallelepiped elements.Comment: 22 page

Local Decoders for the 2D and 4D Toric Code

We analyze the performance of decoders for the 2D and 4D toric code which are local by construction. The 2D decoder is a cellular automaton decoder formulated by Harrington which explicitly has a finite speed of communication and computation. For a model of independent $X$ and $Z$ errors and faulty syndrome measurements with identical probability we report a threshold of $0.133\%$ for this Harrington decoder. We implement a decoder for the 4D toric code which is based on a decoder by Hastings arXiv:1312.2546 . Incorporating a method for handling faulty syndromes we estimate a threshold of $1.59\%$ for the same noise model as in the 2D case. We compare the performance of this decoder with a decoder based on a 4D version of Toom's cellular automaton rule as well as the decoding method suggested by Dennis et al. arXiv:quant-ph/0110143 .Comment: 22 pages, 21 figures; fixed typos, updated Figures 6,7,8,