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Predicting quantum operator matrices such as Hamiltonian, overlap, and density matrices in the density functional theory (DFT) framework is crucial for understanding material properties. Current methods often focus on individual operators and struggle with efficiency and scalability for large systems. Here we introduce a novel deep learning model, SLEM (Strictly Localized Equivariant Message-passing) for predicting multiple quantum operators, that achieves state-of-the-art accuracy while dramatically improving computational efficiency. SLEM's key innovation is its strict locality-based design, constructing local, equivariant representations for quantum tensors while preserving physical symmetries. This enables complex many-body dependence without expanding the effective receptive field, leading to superior data efficiency and transferability. Using an innovative SO(2) convolution technique, SLEM reduces the computational complexity of high-order tensor products and is therefore capable of handling systems requiring the $f$ and $g$ orbitals in their basis sets. We demonstrate SLEM's capabilities across diverse 2D and 3D materials, achieving high accuracy even with limited training data. SLEM's design facilitates efficient parallelization, potentially extending DFT simulations to systems with device-level sizes, opening new possibilities for large-scale quantum simulations and high-throughput materials discovery.

In combinatorics on words, the well-studied factor complexity function $\rho_{\bf x}$ of a sequence ${\bf x}$ over a finite alphabet counts, for any nonnegative integer $n$, the number of distinct length-$n$ factors of ${\bf x}$. In this paper, we introduce the \emph{reflection complexity} function $r_{\bf x}$ to enumerate the factors occurring in a sequence ${\bf x}$, up to reversing the order of symbols in a word. We introduce and prove results on $r_{\bf x}$ regarding its growth properties and relationship with other complexity functions. We prove that if ${\bf x}$ is $k$-automatic, then $r_{\bf x}$ is computably $k$-regular, and we use the software {\tt Walnut} to evaluate the reflection complexity of automatic sequences, such as the Thue--Morse sequence. We prove a Morse--Hedlund-type result characterizing eventually periodic sequences in terms of their reflection complexity, and we deduce a characterization of Sturmian sequences. Furthermore, we investigate the reflection complexity of episturmian, $(s+1)$-dimensional billiard, and Rote sequences. There are still many unanswered questions about this measure.

We analyze a goal-oriented adaptive algorithm that aims to efficiently compute the quantity of interest $G(u^\star)$ with a linear goal functional $G$ and the solution $u^\star$ to a general second-order nonsymmetric linear elliptic partial differential equation. The current state of the analysis of iterative algebraic solvers for nonsymmetric systems lacks the contraction property in the norms that are prescribed by the functional analytic setting. This seemingly prevents their application in the optimality analysis of goal-oriented adaptivity. As a remedy, this paper proposes a goal-oriented adaptive iteratively symmetrized finite element method (GOAISFEM). It employs a nested loop with a contractive symmetrization procedure, e.g., the Zarantonello iteration, and a contractive algebraic solver, e.g., an optimal multigrid solver. The various iterative procedures require well-designed stopping criteria such that the adaptive algorithm can effectively steer the local mesh refinement and the computation of the inexact discrete approximations. The main results consist of full linear convergence of the proposed adaptive algorithm and the proof of optimal convergence rates with respect to both degrees of freedom and total computational cost (i.e., optimal complexity). Numerical experiments confirm the theoretical results and investigate the selection of the parameters.

Reed in 1998 conjectured that every graph $G$ satisfies $\chi(G) \leq \lceil \frac{\Delta(G)+1+\omega(G)}{2} \rceil$. As a partial result, he proved the existence of $\varepsilon > 0$ for which every graph $G$ satisfies $\chi(G) \leq \lceil (1-\varepsilon)(\Delta(G)+1)+\varepsilon\omega(G) \rceil$. We propose an analogue conjecture for digraphs. Given a digraph $D$, we denote by $\vec{\chi}(D)$ the dichromatic number of $D$, which is the minimum number of colours needed to partition $D$ into acyclic induced subdigraphs. We let $\overleftrightarrow{\omega}(D)$ denote the size of the largest biclique (a set of vertices inducing a complete digraph) of $D$ and $\tilde{\Delta}(D) = \max_{v\in V(D)} \sqrt{d^+(v) \cdot d^-(v)}$. We conjecture that every digraph $D$ satisfies $\vec{\chi}(D) \leq \lceil \frac{\tilde{\Delta}(D)+1+\overleftrightarrow{\omega}(D)}{2} \rceil$, which if true implies Reed's conjecture. As a partial result, we prove the existence of $\varepsilon >0$ for which every digraph $D$ satisfies $\vec{\chi}(D) \leq \lceil (1-\varepsilon)(\tilde{\Delta}(D)+1)+\varepsilon\overleftrightarrow{\omega}(D) \rceil$. This implies both Reed's result and an independent result of Harutyunyan and Mohar for oriented graphs. To obtain this upper bound on $\vec{\chi}$, we prove that every digraph $D$ with $\overleftrightarrow{\omega}(D) > \frac{2}{3}(\Delta_{\max}(D)+1)$, where $\Delta_{\max}(D) = \max_{v\in V(D)} \max(d^+(v),d^-(v))$, admits an acyclic set of vertices intersecting each biclique of $D$, which generalises a result of King.

We present a new algorithm for solving linear-quadratic regulator (LQR) problems with linear equality constraints. This is the first such exact algorithm that is guaranteed to have a runtime that is linear in the number of stages, as well as linear in the number of both state-only constraints as well as mixed state-and-control constraints, without imposing any restrictions on the problem instances. We also show how to easily parallelize this algorithm to run in parallel runtime logarithmic in the number of stages of the problem.

In this paper, various properties of core-EP matrices are investigated. We introduce the MPDMP matrix associated with $A$ and by means of it, some properties and equivalent conditions of core-EP matrices can be obtained. Also, properties of MPD, DMP, and CMP inverses are studied and we prove that in the class of core-EP matrices, DMP, MPD, and Drazin inverses are the same. Moreover, DMP and MPD binary relation orders are introduced and the relationship between these orders and other binary relation orders are considered.

Anderson acceleration (AA) is widely used for accelerating the convergence of an underlying fixed-point iteration $\bm{x}_{k+1} = \bm{q}( \bm{x}_{k} )$, $k = 0, 1, \ldots$, with $\bm{x}_k \in \mathbb{R}^n$, $\bm{q} \colon \mathbb{R}^n \to \mathbb{R}^n$. Despite AA's widespread use, relatively little is understood theoretically about the extent to which it may accelerate the underlying fixed-point iteration. To this end, we analyze a restarted variant of AA with a restart size of one, a method closely related to GMRES(1). We consider the case of $\bm{q}( \bm{x} ) = M \bm{x} + \bm{b}$ with matrix $M \in \mathbb{R}^{n \times n}$ either symmetric or skew-symmetric. For both classes of $M$ we compute the worst-case root-average asymptotic convergence factor of the AA method, partially relying on conjecture in the symmetric setting, proving that it is strictly smaller than that of the underlying fixed-point iteration. For symmetric $M$, we show that the AA residual iteration corresponds to a fixed-point iteration for solving an eigenvector-dependent nonlinear eigenvalue problem (NEPv), and we show how this can result in the convergence factor strongly depending on the initial iterate, which we quantify exactly in certain special cases. Conversely, for skew-symmetric $M$ we show that the AA residual iteration is closely related to a power iteration for $M$, and how this results in the convergence factor being independent of the initial iterate. Supporting numerical results are given, which also indicate the theory is applicable to the more general setting of nonlinear $\bm{q}$ with Jacobian at the fixed point that is symmetric or skew symmetric.

We present an $\ell^2_2+\ell_1$-regularized discrete least squares approximation over general regions under assumptions of hyperinterpolation, named hybrid hyperinterpolation. Hybrid hyperinterpolation, using a soft thresholding operator and a filter function to shrink the Fourier coefficients approximated by a high-order quadrature rule of a given continuous function with respect to some orthonormal basis, is a combination of Lasso and filtered hyperinterpolations. Hybrid hyperinterpolation inherits features of them to deal with noisy data once the regularization parameter and the filter function are chosen well. We derive $L_2$ errors in theoretical analysis for hybrid hyperinterpolation to approximate continuous functions with noise data on sampling points. Numerical examples illustrate the theoretical results and show that well chosen regularization parameters can enhance the approximation quality over the unit-sphere and the union of disks.

We introduce two new classes of covering codes in graphs for every positive integer $r$. These new codes are called local $r$-identifying and local $r$-locating-dominating codes and they are derived from $r$-identifying and $r$-locating-dominating codes, respectively. We study the sizes of optimal local 1-identifying codes in binary hypercubes. We obtain lower and upper bounds that are asymptotically tight. Together the bounds show that the cost of changing covering codes into local 1-identifying codes is negligible. For some small $n$ optimal constructions are obtained. Moreover, the upper bound is obtained by a linear code construction. Also, we study the densities of optimal local 1-identifying codes and local 1-locating-dominating codes in the infinite square grid, the hexagonal grid, the triangular grid, and the king grid. We prove that seven out of eight of our constructions have optimal densities.

Reduced basis methods for approximating the solutions of parameter-dependant partial differential equations (PDEs) are based on learning the structure of the set of solutions - seen as a manifold ${\mathcal S}$ in some functional space - when the parameters vary. This involves investigating the manifold and, in particular, understanding whether it is close to a low-dimensional affine space. This leads to the notion of Kolmogorov $N$-width that consists of evaluating to which extent the best choice of a vectorial space of dimension $N$ approximates ${\mathcal S}$ well enough. If a good approximation of elements in ${\mathcal S}$ can be done with some well-chosen vectorial space of dimension $N$ -- provided $N$ is not too large -- then a ``reduced'' basis can be proposed that leads to a Galerkin type method for the approximation of any element in ${\mathcal S}$. In many cases, however, the Kolmogorov $N$-width is not so small, even if the parameter set lies in a space of small dimension yielding a manifold with small dimension. In terms of complexity reduction, this gap between the small dimension of the manifold and the large Kolmogorov $N$-width can be explained by the fact that the Kolmogorov $N$-width is linear while, in contrast, the dependency in the parameter is, most often, non-linear. There have been many contributions aiming at reconciling these two statements, either based on deterministic or AI approaches. We investigate here further a new paradigm that, in some sense, merges these two aspects: the nonlinear compressive reduced basisapproximation. We focus on a simple multiparameter problem and illustrate rigorously that the complexity associated with the approximation of the solution to the parameter dependant PDE is directly related to the number of parameters rather than the Kolmogorov $N$-width.