Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
Fuente:
arXiv
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866912093681221632 |
|---|---|
| author | Wang, Yuanheng Hait, Diptarka Unzueta, Pablo A. Zhang, Juncheng Harry Martínez, Todd J. |
| author_facet | Wang, Yuanheng Hait, Diptarka Unzueta, Pablo A. Zhang, Juncheng Harry Martínez, Todd J. |
| contents | Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave orbital bases. We present a GPU-accelerated, Gaussian orbital based integral algorithm for systems with periodic boundary conditions, which takes advantage of Ewald summation to efficiently compute electrostatic interactions. We have implemented this approach into the TeraChem software package within the $Γ$ point approximation, enabling simulation of unit cells with hundreds or thousands of atoms at the HF or hybrid DFT level on a single GPU card. Our implementation readily parallelizes over multiple GPUs and paves the road to accurate simulation of the properties and dynamics of extended materials in both the ground and excited states. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_22278 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations Wang, Yuanheng Hait, Diptarka Unzueta, Pablo A. Zhang, Juncheng Harry Martínez, Todd J. Chemical Physics Materials Science Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave orbital bases. We present a GPU-accelerated, Gaussian orbital based integral algorithm for systems with periodic boundary conditions, which takes advantage of Ewald summation to efficiently compute electrostatic interactions. We have implemented this approach into the TeraChem software package within the $Γ$ point approximation, enabling simulation of unit cells with hundreds or thousands of atoms at the HF or hybrid DFT level on a single GPU card. Our implementation readily parallelizes over multiple GPUs and paves the road to accurate simulation of the properties and dynamics of extended materials in both the ground and excited states. |
| title | Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2410.22278 |