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Transition amplitudes and transition probabilities are relevant to many areas of physics simulation, including the calculation of response properties and correlation functions. These quantities can also be related to solving linear systems of equations. Here we present three related algorithms for calculating transition probabilities. First, we extend a previously published short-depth algorithm, allowing for the two input states to be non-orthogonal. Building on this first procedure, we then derive a higher-depth algorithm based on Trotterization and Richardson extrapolation that requires fewer circuit evaluations. Third, we introduce a tunable algorithm that allows for trading off circuit depth and measurement complexity, yielding an algorithm that can be tailored to specific hardware characteristics. Finally, we implement proof-of-principle numerics for models in physics and chemistry and for a subroutine in variational quantum linear solving (VQLS). The primary benefits of our approaches are that (a) arbitrary non-orthogonal states may now be used with small increases in quantum resources, (b) we (like another recently proposed method) entirely avoid subroutines such as the Hadamard test that may require three-qubit gates to be decomposed, and (c) in some cases fewer quantum circuit evaluations are required as compared to the previous state-of-the-art in NISQ algorithms for transition probabilities.

We introduce a new discretization based on the Trefftz-DG method for solving the Stokes equations. Discrete solutions of a corresponding method fulfill the Stokes equation pointwise within each element and yield element-wise divergence-free solutions. Compared to standard DG methods, a strong reduction of the degrees of freedom is achieved, especially for higher order polynomial degrees. In addition, in contrast to many other Trefftz-DG methods, our approach allows to easily incorporate inhomogeneous right hand sides (driving forces) by using the concept of the embedded Trefftz-DG method. On top of a detailed a priori error analysis, we further compare our approach to standard discontinuous Galerkin Stokes discretizations and present numerical examples.

Standard multiparameter eigenvalue problems (MEPs) are systems of $k\ge 2$ linear $k$-parameter square matrix pencils. Recently, a new form of multiparameter eigenvalue problems has emerged: a rectangular MEP (RMEP) with only one multivariate rectangular matrix pencil, where we are looking for combinations of the parameters for which the rank of the pencil is not full. Applications include finding the optimal least squares autoregressive moving average (ARMA) model and the optimal least squares realization of autonomous linear time-invariant (LTI) dynamical system. For linear and polynomial RMEPs, we give the number of solutions and show how these problems can be solved numerically by a transformation into a standard MEP. For the transformation we provide new linearizations for quadratic multivariate matrix polynomials with a specific structure of monomials and consider mixed systems of rectangular and square multivariate matrix polynomials. This numerical approach seems computationally considerably more attractive than the block Macaulay method, the only other currently available numerical method for polynomial RMEPs.

Iterative refinement (IR) is a popular scheme for solving a linear system of equations based on gradually improving the accuracy of an initial approximation. Originally developed to improve upon the accuracy of Gaussian elimination, interest in IR has been revived because of its suitability for execution on fast low-precision hardware such as analog devices and graphics processing units. IR generally converges when the error associated with the solution method is small, but is known to diverge when this error is large. We propose and analyze a novel enhancement to the IR algorithm by adding a line search optimization step that guarantees the algorithm will not diverge. Numerical experiments verify our theoretical results and illustrate the effectiveness of our proposed scheme.

In the Activation Edge-Multicover problem we are given a multigraph $G=(V,E)$ with activation costs $\{c_{e}^u,c_{e}^v\}$ for every edge $e=uv \in E$, and degree requirements $r=\{r_v:v \in V\}$. The goal is to find an edge subset $J \subseteq E$ of minimum activation cost $\sum_{v \in V}\max\{c_{uv}^v:uv \in J\}$,such that every $v \in V$ has at least $r_v$ neighbors in the graph $(V,J)$. Let $k= \max_{v \in V} r_v$ be the maximum requirement and let $\theta=\max_{e=uv \in E} \frac{\max\{c_e^u,c_e^v\}}{\min\{c_e^u,c_e^v\}}$ be the maximum quotient between the two costs of an edge. For $\theta=1$ the problem admits approximation ratio $O(\log k)$. For $k=1$ it generalizes the Set Cover problem (when $\theta=\infty$), and admits a tight approximation ratio $O(\log n)$. This implies approximation ratio $O(k \log n)$ for general $k$ and $\theta$, and no better approximation ratio was known. We obtain the first logarithmic approximation ratio $O(\log k +\log\min\{\theta,n\})$, that bridges between the two known ratios -- $O(\log k)$ for $\theta=1$ and $O(\log n)$ for $k=1$. This implies approximation ratio $O\left(\log k +\log\min\{\theta,n\}\right) +\beta \cdot (\theta+1)$ for the Activation $k$-Connected Subgraph problem, where $\beta$ is the best known approximation ratio for the ordinary min-cost version of the problem.

We say that a Hamilton cycle $C=(x_1,\ldots,x_n)$ in a graph $G$ is $k$-symmetric, if the mapping $x_i\mapsto x_{i+n/k}$ for all $i=1,\ldots,n$, where indices are considered modulo $n$, is an automorphism of $G$. In other words, if we lay out the vertices $x_1,\ldots,x_n$ equidistantly on a circle and draw the edges of $G$ as straight lines, then the drawing of $G$ has $k$-fold rotational symmetry, i.e., all information about the graph is compressed into a $360^\circ/k$ wedge of the drawing. The maximum $k$ for which there exists a $k$-symmetric Hamilton cycle in $G$ is referred to as the Hamilton compression of $G$. We investigate the Hamilton compression of four different families of vertex-transitive graphs, namely hypercubes, Johnson graphs, permutahedra and Cayley graphs of abelian groups. In several cases we determine their Hamilton compression exactly, and in other cases we provide close lower and upper bounds. The constructed cycles have a much higher compression than several classical Gray codes known from the literature. Our constructions also yield Gray codes for bitstrings, combinations and permutations that have few tracks and/or that are balanced.

We study the classical problem of approximating a non-decreasing function $f: \mathcal{X} \to \mathcal{Y}$ in $L^p(\mu)$ norm by sequentially querying its values, for known compact real intervals $\mathcal{X}$, $\mathcal{Y}$ and a known probability measure $\mu$ on $\cX$. For any function~$f$ we characterize the minimum number of evaluations of $f$ that algorithms need to guarantee an approximation $\hat{f}$ with an $L^p(\mu)$ error below $\epsilon$ after stopping. Unlike worst-case results that hold uniformly over all $f$, our complexity measure is dependent on each specific function $f$. To address this problem, we introduce GreedyBox, a generalization of an algorithm originally proposed by Novak (1992) for numerical integration. We prove that GreedyBox achieves an optimal sample complexity for any function $f$, up to logarithmic factors. Additionally, we uncover results regarding piecewise-smooth functions. Perhaps as expected, the $L^p(\mu)$ error of GreedyBox decreases much faster for piecewise-$C^2$ functions than predicted by the algorithm (without any knowledge on the smoothness of $f$). A simple modification even achieves optimal minimax approximation rates for such functions, which we compute explicitly. In particular, our findings highlight multiple performance gaps between adaptive and non-adaptive algorithms, smooth and piecewise-smooth functions, as well as monotone or non-monotone functions. Finally, we provide numerical experiments to support our theoretical results.

We are interested in numerical algorithms for computing the electrical field generated by a charge distribution localized on scale $l$ in an infinite heterogeneous correlated random medium, in a situation where the medium is only known in a box of diameter $L\gg l$ around the support of the charge. We show that the algorithm of Lu, Otto and Wang, suggesting optimal Dirichlet boundary conditions motivated by the multipole expansion of Bella, Giunti and Otto, still performs well in correlated media. With overwhelming probability, we obtain a convergence rate in terms of $l$, $L$ and the size of the correlations for which optimality is supported with numerical simulations. These estimates are provided for ensembles which satisfy a multi-scale logarithmic Sobolev inequality, where our main tool is an extension of the semi-group estimates established by the first author. As part of our strategy, we construct sub-linear second-order correctors in this correlated setting which is of independent interest.

Consider the point line-geometry ${\mathcal P}_t(n,k)$ having as points all the $[n,k]$-linear codes having minimum dual distance at least $t+1$ and where two points $X$ and $Y$ are collinear whenever $X\cap Y$ is a $[n,k-1]$-linear code having minimum dual distance at least $t+1$. We are interested in the collinearity graph $\Lambda_t(n,k)$ of ${\mathcal P}_t(n,k).$ The graph $\Lambda_t(n,k)$ is a subgraph of the Grassmann graph and also a subgraph of the graph $\Delta_t(n,k)$ of the linear codes having minimum dual distance at least $t+1$ introduced in~[M. Kwiatkowski, M. Pankov, On the distance between linear codes, Finite Fields Appl. 39 (2016), 251--263, doi:10.1016/j.ffa.2016.02.004, arXiv:1506.00215]. We shall study the structure of $\Lambda_t(n,k)$ in relation to that of $\Delta_t(n,k)$ and we will characterize the set of its isolated vertices. We will then focus on $\Lambda_1(n,k)$ and $\Lambda_2(n,k)$ providing necessary and sufficient conditions for them to be connected.

Partial differential equations (PDEs) are used to describe a variety of physical phenomena. Often these equations do not have analytical solutions and numerical approximations are used instead. One of the common methods to solve PDEs is the finite element method. Computing derivative information of the solution with respect to the input parameters is important in many tasks in scientific computing. We extend JAX automatic differentiation library with an interface to Firedrake finite element library. High-level symbolic representation of PDEs allows bypassing differentiating through low-level possibly many iterations of the underlying nonlinear solvers. Differentiating through Firedrake solvers is done using tangent-linear and adjoint equations. This enables the efficient composition of finite element solvers with arbitrary differentiable programs. The code is available at github.com/IvanYashchuk/jax-firedrake.