Abstract: Quantum chemistry using Tensor cores
We present a mixed precision recursive matrix function technique which solves the electronic structure problem using Nvidia Tensor cores and achieves over 100 Tflops/s on an Nvidia A100 GPU. This scheme is formulated in terms of a generalized, deep neural network structure, which exactly maps onto the quantum mechanical electronic structure problem. Our method results in a large speed up over diagonalization with Nvidia's cuSolver library.