Graphical Processing Units for Quantum Chemistry

2008/10/22 by Ivan S. Ufimtsev, Todd J. Martı́nez · 5 citations
Computer Science · Physics and Astronomy · #Parallel Computing and Optimization Techniques #Quantum Computing Algorithms and Architecture #Spectroscopy and Quantum Chemical Studies

paper · doi:10.1109/mcse.2008.148

openalex publication_date 2008/10/22 · openalex created_date 2025/10/10 · openalex updated_date 2026/06/11

Abstract

Graphical processing units (GPUs) are rapidly outpacing conventional CPUs in computational performance. The authors provide a brief overview of electronic structure theory and detail their experiences implementing quantum chemistry methods on the GPU, demonstrating speedups of up to 93x for direct self-consistent field calculations on a variety of molecules. They analyze the performance of the algorithms in terms of floating-point operations and memory bandwidth. They also assess the adequacy of the single-precision accuracy for quantum chemistry applications.

Citations

• General atomic and molecular electronic structure system
• Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

Cited by

• Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
• Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
• Combining low-cost electronic structure theory and low-cost parallel computing architecture
• Strategic Design of Fluorescent Perylene-Modified Nucleic Acid Monomers: Position-, Phosphorylation-, and Linker-Dependent Control of Electron Transfer
• TeraChem [wikipedia]

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• Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
• Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
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• Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
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