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arXiv:2503.21596 · Computer Physics Communications

Classical bounds on two-outcome bipartite Bell expressions and linear prepare-and-measure witnesses: Efficient computation in parallel environments such as graphics processing units

István Márton, Erika Bene, Péter Diviánszky, Gábor Drótos

Published Aug 11, 2025• 1 citation
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Abstract

The presented program aims at speeding up the brute force computation of the so-called L d norm of a matrix M using graphics processing units (GPUs). Alternatives for CPUs have also been implemented, and the algorithm is applicable to any parallel environment. The n × m matrix M has real elements which may represent coefficients of a bipartite Bell expression or those of a linear prepare-and-measure (PM) witness. In this interpretation, the L 1 norm is the local bound of the given correlation-type Bell expression, and the L d norm for d ≥ 2 is the classical d -dimensional bound of the given PM witness, which is associated with the communication of d -level classical messages in the PM scenario. The program is also capable of calculating the local bound of Bell expressions including marginals. In all scenarios, the output is assumed to be binary. The code for GPUs is written in CUDA C and can utilize one NVIDIA GPU in a computer. To illustrate the performance of our implementation, we refer to Brierley et al. [1] who needed approximately three weeks to compute the local bound on a Bell expression defined by a 42 × 42 matrix on a standard desktop using a single CPU core. In contrast, our efficient implementation of the brute force algorithm allows us to reduce this to three minutes using a single NVIDIA RTX 6000 Ada graphics card on a workstation. For CPUs, the algorithm was implemented with OpenMP and MPI according to the shared and distributed memory models, respectively, and achieves a comparable speedup at a number of CPU cores around 100. Program Title: L_CUDA.cu, L_MPI.c, L_OpenMP.c CPC Library link to program files: https://doi.org/10.17632/scfjjt9svm.1 Developer's repository link: https://github.com/istvanmarton/L-norms_BruteForce Licensing provisions: GPLv3 Programming language: C, CUDA, OpenMP, MPI Nature of problem: The computational demand of determining the L d norm of a matrix of real coefficients is high; exact L d norms have been computed so far for relatively small matrices only. Besides that any exact algorithm appears to scale exponentially with the number of rows (or the minimum of rows and columns, for d = 1 ), the naive approach to brute-force compute an L d norm features a contribution that scales linearly with the product of the number of rows and columns, because every matrix element needs to be accessed repeatedly. Improving efficiency is thus both desirable and possibly feasible. Solution method: We attenuate the mentioned secondary contribution by accessing elements only from a single row of the matrix in each step, achieving a linear scaling with the number of columns in terms of memory access. Even though we perform a search for the relevant row, scaling linearly with the number of rows in terms of the number of operations, this precedes the access to the matrix elements, so that multiplication does not occur for time complexity. Besides identifying further important mathematical shortcuts, the problem is very well suited to parallelization, which we take advantage of. In particular, we provide an implementation for graphics processing units besides universal processors. Additional comments including restrictions and unusual features: The entries of the input matrix M must be provided as integers (i.e., conversion from floating-point entries is necessary). The program can utilize a single GPU on a computer.

DOI
10.1016/j.cpc.2025.109809

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The presented program aims at speeding up the brute force computation of the so-called L d norm of a matrix M using graphics processing units (GPUs). Alternatives for CPUs have also been implemented, and the algorithm is applicable to any parallel environment. The n × m matrix M has real elements which may represent coefficients of a bipartite Bell expression or those of a linear prepare-and-measure (PM) witness. In this interpretation, the L 1 norm is the local bound of the given correlation-type Bell expression, and the L d norm for d ≥ 2 is the classical d -dimensional bound of the given PM witness, which is associated with the communication of d -level classical messages in the PM scenario. The program is also capable of calculating the local bound of Bell expressions including marginals. In all scenarios, the output is assumed to be binary. The code for GPUs is written in CUDA C and can utilize one NVIDIA GPU in a computer. To illustrate the performance of our implementation, we refer to Brierley et al. [1] who needed approximately three weeks to compute the local bound on a Bell expression defined by a 42 × 42 matrix on a standard desktop using a single CPU core. In contrast, our efficient implementation of the brute force algorithm allows us to reduce this to three minutes using a single NVIDIA RTX 6000 Ada graphics card on a workstation. For CPUs, the algorithm was implemented with OpenMP and MPI according to the shared and distributed memory models, respectively, and achieves a comparable speedup at a number of CPU cores around 100. Program Title: L_CUDA.cu, L_MPI.c, L_OpenMP.c CPC Library link to program files: https://doi.org/10.17632/scfjjt9svm.1 Developer's repository link: https://github.com/istvanmarton/L-norms_BruteForce Licensing provisions: GPLv3 Programming language: C, CUDA, OpenMP, MPI Nature of problem: The computational demand of determining the L d norm of a matrix of real coefficients is high; exact L d norms have been computed so far for relatively small matrices only. Besides that any exact algorithm appears to scale exponentially with the number of rows (or the minimum of rows and columns, for d = 1 ), the naive approach to brute-force compute an L d norm features a contribution that scales linearly with the product of the number of rows and columns, because every matrix element needs to be accessed repeatedly. Improving efficiency is thus both desirable and possibly feasible. Solution method: We attenuate the mentioned secondary contribution by accessing elements only from a single row of the matrix in each step, achieving a linear scaling with the number of columns in terms of memory access. Even though we perform a search for the relevant row, scaling linearly with the number of rows in terms of the number of operations, this precedes the access to the matrix elements, so that multiplication does not occur for time complexity. Besides identifying further important mathematical shortcuts, the problem is very well suited to parallelization, which we take advantage of. In particular, we provide an implementation for graphics processing units besides universal processors. Additional comments including restrictions and unusual features: The entries of the input matrix M must be provided as integers (i.e., conversion from floating-point entries is necessary). The program can utilize a single GPU on a computer.
Low-Density Parity-Check (LDPC) codes are linear error-correcting codes used to establish reliable communication between units on a noisy transmission channel in mobile telecommunications. LDPC algorithms detect and recover altered or corrupted message bits using sparse parity-check matrices in order to decipher messages correctly. LDPC codes have been shown to be fitting coding schemes for the fifth generation (5G) New Radio (NR), according to the third generation partnership project (3GPP). TietoEvry, a consultant in telecom, has discovered that optimizations of LDPC decoding algorithms can be achieved/obtained with the use of a parallel computing platform called Compute Unified Device Architecture (CUDA), developed by NVIDIA. This platform utilizes the capabilities of a graphics processing unit (GPU) rather than a central processing unit (CPU), which in turn provides parallel computing. An optimized version of an LDPC decoding algorithm, the Min-Sum Algorithm (MSA), is implemented in CUDA and in C++ for comparison in terms of CPU execution time, to explore the capabilities that CUDA offers. The testing is done with a set of 12 sparse parity-check matrices and input-channel messages with different sizes. As a result, the CUDA implementation executes approximately 55% faster than a standard, unoptimized C++ implementation.
Computational acceleration of orbital-invariant local correlation methods on graphics processing units (GPUs) has remained largely unexplored due to substantial algorithmic complexities. The runtime efficiency of GPU-implemented local correlation theories can be significantly constrained by the degree of parallelism in the orbital localization procedure, the iterative solution of the local wave function, and the adaptation of CUDA kernels to inherently local or sparse operations. Using the second-order Møller-Plesset perturbation (MP2) theory, we present a multi-GPU implementation for large-scale third-order many-body expansion orbital-specific virtual MP2 (MBE(3)-OSV-MP2) energy calculations. Accordingly, our algorithms and implementation address the GPU parallelization to maximize peak utilization and the parallelism of local MP2 computation in several aspects, including Jacobi-Pipek-Mezey localization, randomized OSV (rOSV) generation, direct MP2 integral regeneration, and CUDA kernel adaptation for local operations. The GPU-based MBE(3)-OSV-MP2 energy computation achieves an effective empirical N1.9 scaling up to (Gly)40/def2-TZVP and 84% parallel efficiency without localization up to 24 GPUs distributed on multiple nodes. The present implementation delivers 40-fold wall time speedup of the canonical RI-MP2 and 10-fold speedup of the central processing units (CPU)-based MBE(3)-OSV-MP2 for (H2O)128/cc-pVDZ and (H2O)190/cc-pVDZ, respectively. A large-scale computation of a 784-atom insulin peptide yields the full MBE(3)-OSV-MP2 energies in 24 min with cc-pVDZ (7571 basis functions) and in 6.4 h with cc-pVTZ (17,448 basis functions) on 8 NVIDIA A800 GPUs. Our work opens new possibilities for fast GPU-based local correlation calculations on real-world macromolecules.
The computational acceleration of orbital-invariant local correlation methods on graphics processing units (GPUs) has remained largely unexplored due to substantial algorithmic complexities. The runtime efficiency of GPU-implemented local correlation theories can be significantly constrained by the parallelizable degree of the orbital localization procedure, the iterative solution of the local wave function, and the adaptation of CUDA kernels to inherently local or sparse operations. Using the second-order Møller-Plesset perturbation (MP2) theory, we present a multi-GPU implementation for large-scale third-order many-body expansion orbital-specific virtual MP2 (MBE(3)-OSV-MP2) energy calculations. Accordingly, our algorithms and implementation address the GPU parallelization ability for peak utilization and parallelism of local MP2 computation in several aspects, including Jacobi-Pipek-Mezey localization, randomized OSV generation, direct MP2 integral regeneration, as well as CUDA kernel adaptation to local operations. The GPU-based MBE(3)-OSV-MP2 energy computation achieves O(N1.9)O(N^{1.9})O(N1.9) scaling and 84\% parallel efficiency up to 24 GPUs distributed on multiple nodes. The present implementation delivers 40-fold wall-time speedup of the canonical RI-MP2 and 10-fold speedup of the CPU-based MBE(3)-OSV-MP2 for (H2_22​O)128_{128}128​/cc-pVDZ and (H2_22​O)190_{190}190​/cc-pVDZ, respectively. A large scale computation of 784-atom insulin peptide yields the full MBE(3)-OSV-MP2 energies in 24 minutes with cc-pVDZ (7571 basis functions) and 6.4 hours with cc-pVTZ (17448 basis functions) on 8 NVIDIA A800 GPUs. Our work opens up new possibilities for performing fast GPU-based local correlation calculations on real-life macromolecules.
Exploring the world of Bell inequalities requires numerical methods that scale effectively with the number of parties, inputs, and outputs. Such methods can be used to study large-scale Bell inequalities beyond the reach of analytic methods, to design experiments for violating more complicated Bell inequalities, and to enable applications of Bell inequality violation. Such applications include randomness generation and multi-agent coordination with restricted communication. However, current general purpose optimizers such as the see-saw method struggle to handle Bell inequalities with only a dozen inputs and outputs. We introduce an optimizer for the quantum value of a Bell inequality based on batched gradient descent (BGD). More precisely, our BGD optimizer is a differentiable search over feasible quantum strategies in which states and projective measurements are generated from unconstrained variables. The Bell expression is evaluated by a direct tensor contraction without forming the prohibitively large Bell operator. This formulation makes parallel random restarts inexpensive and is thus naturally implemented by a GPU. We evaluate our optimizer against the see-saw method and find a significant speedup for a wide variety of Bell inequality families. Implemented on a GPU, our BGD optimizer can optimize Bell inequalities in our numerical experiments with more than a thousand inputs or outputs within minutes. For these large-scale Bell inequalities, we also efficiently compute the classical value by enumerating possible strategies using a GPU or expressing the optimization as a mixed-integer linear program. Our optimizers can serve as numerical evaluation tools for Bell experiments and multi-agent coordination problems modeled by Bell inequalities with many inputs and outputs, a common feature of real-world scenarios such as high frequency trading and distributed systems.
In the Monte Carlo second-order many-body perturbation (MC-MP2) method, the long sum-of-product matrix expression of the MP2 energy, whose literal evaluation may be poorly scalable, is recast into a single high-dimensional integral of functions of electron pair coordinates, which is evaluated by the scalable method of Monte Carlo integration. The sampling efficiency is further accelerated by the redundant-walker algorithm, which allows a maximal reuse of electron pairs. Here, a multitude of graphical processing units (GPUs) offers a uniquely ideal platform to expose multilevel parallelism: fine-grain data-parallelism for the redundant-walker algorithm in which millions of threads compute and share orbital amplitudes on each GPU; coarse-grain instruction-parallelism for near-independent Monte Carlo integrations on many GPUs with few and infrequent interprocessor communications. While the efficiency boost by the redundant-walker algorithm on central processing units (CPUs) grows linearly with the number of electron pairs and tends to saturate when the latter exceeds the number of orbitals, on a GPU it grows quadratically before it increases linearly and then eventually saturates at a much larger number of pairs. This is because the orbital constructions are nearly perfectly parallelized on a GPU and thus completed in a near-constant time regardless of the number of pairs. In consequence, an MC-MP2/cc-pVDZ calculation of a benzene dimer is 2700 times faster on 256 GPUs (using 2048 electron pairs) than on two CPUs, each with 8 cores (which can use only up to 256 pairs effectively). We also numerically determine that the cost to achieve a given relative statistical uncertainty in an MC-MP2 energy increases as O ( n 3 ) or better with system size n, which may be compared with the O ( n 5 ) scaling of the conventional implementation of deterministic MP2. We thus establish the scalability of MC-MP2 with both system and computer sizes.
Efficient scalable implementations are presented for two single-reference coupled-cluster (CC) methods with non-iterative corrections for triple excitations, which accurately describe single bond dissociations in molecules in contrast to the standard CCSD(T) approach. These methods are (a) the completely renormalized coupled-cluster theory, CR-CC(2,3), and (b) the ΛCCSD(T) approach, the triples energy corrections in both of which are formulated using the left eigenvector of the CC similarity transformed Hamiltonian. The density fitting approximation is employed for factorizing the two-electron repulsion integrals (ERIs), which eliminates memory bottlenecks associated with the storage of the four-index ERIs by allowing an integral-direct algorithm. Massively parallel algorithms have been developed for the above methods within the GAMESS quantum chemistry program using a hybrid MPI and OpenMP based parallelization model. All compute-intensive steps in the CCSD amplitude and the left eigenvector equations, as well as the triples corrections in both methods, have been adapted to execute on graphical processing units (GPUs) using the OpenMP target directives. Performance of these codes is demonstrated on petascale supercomputers equipped with NVIDIA A100 GPUs. While the CR-CC(2,3) and ΛCCSD(T) computations take roughly twice as much time as the standard CCSD(T) method, the GPU-offloaded codes are shown to impart 3.5-5× accelerations relative to the CPU-only parallel codes, thereby significantly reducing the time-to-solution for the CR-CC(2,3) and ΛCCSD(T) methods.