Quantum perturbation theory using Tensor cores and a deep neural network
Abstrak
Time-independent quantum response calculations are performed using Tensor cores. This is achieved by mapping density matrix perturbation theory onto the computational structure of a deep neural network. The main computational cost of each deep layer is dominated by tensor contractions, i.e. dense matrix-matrix multiplications, in mixed precision arithmetics which achieves close to peak performance. Quantum response calculations are demonstrated and analyzed using self-consistent charge density-functional tight-binding theory as well as coupled-perturbed Hartree-Fock theory. For linear response calculations, a novel parameter-free convergence criterion is presented that is well-suited for numerically noisy low precision floating point operations and we demonstrate a peak performance of almost 200 Tflops using the Tensor cores of two Nvidia A100 GPUs.
Topik & Kata Kunci
Penulis (5)
Joshua Finkelstein
Emanuel H. Rubensson
Susan M. Mniszewski
Christian F. A. Negre
Anders M. N. Niklasson
Akses Cepat
- Tahun Terbit
- 2022
- Bahasa
- en
- Sumber Database
- arXiv
- Akses
- Open Access ✓