29 citations · 36 across the 4 of their papers we have counts for
5 papers · 1 filter
Quantum perturbation theory using Tensor cores and a deep neural network
Joshua Finkelstein, Emanuel H. Rubensson, Susan M. Mniszewski +2
Time-independent quantum response calculations are performed using Tensor cores. This is achieved by mapping density matrix perturbation theory onto the computational structure of…
Quantum-based Molecular Dynamics Simulations Using Tensor Cores
Joshua Finkelstein, Justin S. Smith, Susan M. Mniszewski +4
Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in artificial intelligenc…
Mixed Precision Fermi-Operator Expansion on Tensor Cores From a Machine Learning Perspective
Joshua Finkelstein, Justin Smith, Susan M. Mniszewski +4
We present a second-order recursive Fermi-operator expansion scheme using mixed precision floating point operations to perform electronic structure calculations using tensor core u…
Using Graph Partitioning for Scalable Distributed Quantum Molecular Dynamics
Hristo N. Djidjev, Georg Hahn, Susan M. Mniszewski +2
The simulation of the physical movement of multi-body systems at an atomistic level, with forces calculated from a quantum mechanical description of the electrons, motivates a grap…
Graph-based linear scaling electronic structure theory
Anders M. N. Niklasson, Susan M. Mniszewski, Christian F. A. Negre +8
We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broa…