36 citations · 164 across the 19 of their papers we have counts for
9 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…
Efficient computation of the density matrix with error control on distributed computer systems
Anastasia Kruchinina, Elias Rudberg, Emanuel H. Rubensson
The recursive polynomial expansion for construction of a density matrix approximation with rigorous error control [J. Chem. Phys. 128, 074106 (2008)] is implemented in the quantum…
On-the-fly computation of frontal orbitals in density matrix expansions
Anastasia Kruchinina, Elias Rudberg, Emanuel H. Rubensson
Linear scaling density matrix methods typically do not provide individual eigenvectors and eigenvalues of the Fock/Kohn-Sham matrix, so additional work has to be performed if they…
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…
Parameterless stopping criteria for recursive density matrix expansions
Anastasia Kruchinina, Elias Rudberg, Emanuel H. Rubensson
Parameterless stopping criteria for recursive polynomial expansions to construct the density matrix in electronic structure calculations are proposed. Based on convergence order es…
Accelerated density matrix expansions for Born-Oppenheimer molecular dynamics
Emanuel H. Rubensson, Anders M. N. Niklasson
An accelerated polynomial expansion scheme to construct the density matrix in quantum mechanical molecular dynamics simulations is proposed. The scheme is based on recursive densit…
Non-monotonic recursive polynomial expansions for linear scaling calculation of the density matrix
Emanuel H. Rubensson
As it stands, density matrix purification is a powerful tool for linear scaling electronic structure calculations. The convergence is rapid and depends only weakly on the band gap.…