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PAC Learning with Bandit Feedback: Sharp Sample Complexity in the Realizable Setting Algorithms with Polynomially-Improved Approximation Factors for the $2 \rightarrow q$ Norm, and Applications A computational phase transition for learning-to-sample from Ising models Covering vertices by sequential stars Fermi-Dirac machines as quantizations of neurons A Comprehensive Evaluation of Vertex Elimination Algorithms for Algorithmic Differentiation A Tight Bound on Localization of Electrical Flows Optimal Dimension-Free Sampling for Regularized Classification Reducing the Randomness in Partition Oracles for Bounded Degree Minor-Free Graphs Beyond the Half-Approximation: Fair and Efficient Online Class Matching Efficient Uniform Sampling of Surjections via their Profiles Tractable Maximization of Budgeted Phylogenetic Diversity on Networks Utilizing Node Scanwidth Fairness in Aggregation: Optimal Top-$k$ and Improved Full Ranking Learning-Augmented Online Scheduling with Parsimonious Preemption Entropy Equivalence Testing Lumberjack: Better Differentially Private Random Forests through Heavy Hitter Detection in Trees The Secretary Problem with a Stochastic Precursor Polynomial-Time Robust Multiclass Linear Classification under Gaussian Marginals Efficient Banzhaf-Based Data Valuation for $k$-Nearest Neighbors Classification Block-Sphere Vector Quantization An Approximation Algorithm for Graph Label Selection Iterative Chow Filtering for Learning with Distribution Shift Complexity of Non-Log-Concave Sampling in Fisher Information Stochastic Matching via Local Sparsification Finite Sample Bounds for Learning with Score Matching What is Learnable in Valiant's Theory of the Learnable? Provable Quantization with Randomized Hadamard Transform Min-Max Optimization Requires Exponentially Many Queries Fast and Compact Graph Cuts for the Boykov-Kolmogorov Algorithm A proximal gradient algorithm for composite log-concave sampling
Algorithms and data structures for matrix-free finite ele...
Denis Davydov, Martin Kronbichler · 2019-07-02 · via cs.DS updates on arXiv.org

Traditional solution approaches for problems in quantum mechanics scale as $\mathcal O(M^3)$, where $M$ is the number of electrons. Various methods have been proposed to address this issue and obtain linear scaling $\mathcal O(M)$. One promising formulation is the direct minimization of energy. Such methods take advantage of physical localization of the solution, namely that the solution can be sought in terms of non-orthogonal orbitals with local support. In this work a numerically efficient implementation of sparse parallel vectors within the open-source finite element library deal.II is proposed. The main algorithmic ingredient is the matrix-free evaluation of the Hamiltonian operator by cell-wise quadrature. Based on an a-priori chosen support for each vector we develop algorithms and data structures to perform (i) matrix-free sparse matrix multivector products (SpMM), (ii) the projection of an operator onto a sparse sub-space (inner products), and (iii) post-multiplication of a sparse multivector with a square matrix. The node-level performance is analyzed using a roofline model. Our matrix-free implementation of finite element operators with sparse multivectors achieves the performance of 157 GFlop/s on Intel Cascade Lake architecture. Strong and weak scaling results are reported for a typical benchmark problem using quadratic and quartic finite element bases.