Fast and Accurate GPU-Accelerated Computation of Two-Electron Four-Center Coulomb Repulsion Integrals

Area of Science:

• Computational chemistry
• Quantum mechanics
• Molecular modeling

Background:

• Accurate electron repulsion integrals are crucial for ab initio quantum chemistry.
• Evaluating these integrals is computationally intensive and time-consuming.
• Slater-type orbitals (STOs) are commonly used basis functions.

Purpose of the Study:

• To develop efficient GPU software for computing two-electron, four-center Coulomb repulsion integrals.
• To accelerate quantum chemistry calculations using Slater-type orbitals.
• To improve the accuracy and speed of molecular property predictions.

Main Methods:

• Developed GPU-accelerated software using CUDA.
• Applied a transformation to eliminate Coulomb singularity.
• Utilized numerical quadrature techniques for integral evaluation.
• Implemented high-performance computational strategies.

Main Results:

• Achieved a runtime of approximately 0.06 seconds per integral for double-precision computations.
• Demonstrated high accuracy and significant speedup compared to traditional methods.
• Successfully applied the code to various computational chemistry examples.

Conclusions:

• The developed GPU software provides a rapid and accurate method for computing electron repulsion integrals.
• This advancement can significantly accelerate ab initio quantum chemistry calculations.
• The software enables more efficient molecular property predictions.