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Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and
Yuanheng Wang1,2, Diptarka Hait1,2, K Grace Johnson1,2
1Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA.
The Journal of Chemical Physics
|November 6, 2024
Summary
This study introduces f function support to the GPU-accelerated TeraChem software, enabling faster quantum chemical calculations. The enhanced software efficiently simulates large organic and transition metal systems.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Materials Science
Background:
- Graphics Processing Units (GPUs) offer potential for accelerating scientific computations.
- High angular momentum basis functions in quantum chemistry can limit GPU acceleration efficiency.
Purpose of the Study:
- To implement f function support in the GPU-accelerated TeraChem software package.
- To enhance the efficiency of quantum chemical calculations for complex systems.
Main Methods:
- Developed efficient kernels for Hamiltonian integral evaluation supporting f functions.
- Utilized GPU acceleration within the TeraChem software.
- Performed Density Functional Theory (DFT) and Coupled Cluster (CC) calculations.
Main Results:
- Successfully implemented f function support, improving GPU acceleration.
- Demonstrated high efficiency for large organic molecules and transition metal complexes.
- Showcased applicability in DFT and CC calculations, including catalysis and photochemistry.
Conclusions:
- The enhanced TeraChem software with f function support is well-suited for rapid simulation of large transition metal and organic systems.
- GPU acceleration is effectively leveraged for complex quantum chemical computations.
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