Next Generation Quantum Based Molecular Dynamics: Hybrid Performance Optimization [Slide]
A scalable graph-based scheme for stable QMD simulations of reactive chemical systems running on a distributed platform.
36 MATERIALS SCIENCE↗
Engineering topics
Finkelstein, Joshua David
Publications and source records attributed to Finkelstein, Joshua David.
Quantum-based Molecular Dynamics using Deep Neural Networks and AI Hardware
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Mathematics↗
Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network
In this work, 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.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗