ArticleJournal of chemical theory and computation2024
Distributed Implementation of Full Configuration Interaction for One Trillion Determinants.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Quantum-Centric Alchemical Free Energy Calculations.Journal of chemical theory and computation · 2026Article
- Localized sample-based quantum diagonalization for strongly correlated chemistry.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Molecular Quantum Computations on a Protein.Journal of chemical theory and computation · 2026Article
- Modal Backflow Neural Quantum States for Anharmonic Vibrational Calculations.Journal of chemical theory and computation · 2026Article
- Precise Quantum Chemistry calculations with few Slater Determinants.Nature communications · 2026Article
- Numerically exact configuration interaction at quadrillion-determinant scale.Nature communications · 2025Article
- Tensor-based quantum phase difference estimation for large-scale demonstration.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Ground-State Energy Estimation on Current Quantum Hardware through the Variational Quantum Eigensolver: A Practical Study.Journal of chemical theory and computation · 2025Article
- Chemistry beyond the scale of exact diagonalization on a quantum-centric supercomputer.Science advances · 2025Article
- Quantum-Centric Computational Study of Methylene Singlet and Triplet States.Journal of chemical theory and computation · 2025Article
- Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computers.Chemical science · 2025Article
- Massively Parallel Tensor Network State Algorithms on Hybrid CPU-GPU Based Architectures.Journal of chemical theory and computation · 2025Article
- Accurate quantum-centric simulations of intermolecular interactions.Communications physics · 2025Article
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Authors and funding
4 authors.
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Abstract
Full configuration interaction (FCI) can provide an exact molecular ground-state energy within a given basis set and serve as a benchmark for approximate methods in quantum chemical calculations, including the emerging variational quantum eigensolver. However, its exponential computational and memory requirements easily exceed the capability of a single server and limit its applicability to large molecules. In this paper, we present a distributed FCI implementation employing a hybrid parallelization scheme with multithreading and multiprocessing to expand FCI's applicability. We optimize this scheme to minimize the bottlenecks arising from interprocess communications and interthread data management. Our implementation achieves higher scalability than the naive combination of prior works and successfully calculates the exact energy of C
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