136 citations · 592 across the 25 of their papers we have counts for
29 papers
Classical Criticality via Quantum Annealing
Pratik Sathe, Andrew D. King, Susan M. Mniszewski +3
Quantum annealing provides a powerful platform for simulating magnetic materials and realizing statistical physics models, presenting a compelling alternative to classical Monte Ca…
Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels
Jean-Luc Fattebert, Christian F. A. Negre, Joshua Finkelstein +6
To address the challenge of performance portability, and facilitate the implementation of electronic structure solvers, we developed the Basic Matrix Library (BML) and Parallel, Ra…
Toward Computing Bounds for Ramsey Numbers Using Quantum Annealing
Joel E. Pion, Susan M. Mniszewski
Quantum annealing is a powerful tool for solving and approximating combinatorial optimization problems such as graph partitioning, community detection, centrality, routing problems…
Quantum Computing for a Profusion of Postman Problem Variants
Joel E. Pion, Christian F. A. Negre, Susan M. Mniszewski
In this paper we study the viability of solving the Chinese Postman Problem, a graph routing optimization problem, and many of its variants on a quantum annealing device. Routing p…
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…
QUBO-based density matrix electronic structure method
Christian F. A. Negre, Alejandro Lopez-Bezanilla, Yu Zhang +4
Density matrix electronic structure theory is used in many quantum chemistry methods to "alleviate" the computational cost that arises from directly using wave functions. Although…
Molecular Dynamics on Quantum Annealers
Igor Gayday, Dmitri Babikov, Alexander Teplukhin +5
In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential…
Enabling particle applications for exascale computing platforms
Susan M Mniszewski, James Belak, Jean-Luc Fattebert +21
The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applic…
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…
Computing molecular excited states on a D-Wave quantum annealer
Alexander Teplukhin, Brian K. Kendrick, Susan M. Mniszewski +6
The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algo…
Variational Quantum Eigensolver with Reduced Circuit Complexity
Yu Zhang, Lukasz Cincio, Christian F. A. Negre +6
The variational quantum eigensolver (VQE) is one of the most promising algorithms to find eigenvalues and eigenvectors of a given Hamiltonian on noisy intermediate-scale quantum (N…
A QUBO formulation for top- eigencentrality nodes
Prosper D. Akrobotu, Tamsin E. James, Christian F. A. Negre +1
The efficient calculation of the centrality or "hierarchy" of nodes in a network has gained great relevance in recent years due to the generation of large amounts of data. The eige…
A QUBO Algorithm to Compute Eigenvectors of Symmetric Matrices
Benjamin Krakoff, Susan M. Mniszewski, Christian F. A. Negre
We describe an algorithm to compute the extremal eigenvalues and corresponding eigenvectors of a symmetric matrix by solving a sequence of Quadratic Binary Optimization problems. T…
Performance Optimizations of Recursive Electronic Structure Solvers targeting Multi-Core Architectures (LA-UR-20-26665)
Adetokunbo A. Adedoyin, Christian F. A. Negre, Jamaludin Mohd-Yusof +6
As we rapidly approach the frontiers of ultra large computing resources, software optimization is becoming of paramount interest to scientific application developers interested in…
Sampling electronic structure QUBOs with Ocean and Mukai solvers
Alexander Teplukhin, Brian K. Kendrick, Susan M. Mniszewski +2
The most advanced D-Wave Advantage quantum annealer has 5000+ qubits, however, every qubit is connected to a small number of neighbors. As such, implementation of a fully-connected…
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…
Downfolding the Molecular Hamiltonian Matrix using Quantum Community Detection
Susan M. Mniszewski, Pavel A. Dub, Sergei Tretiak +3
Calculating the ground state energy of a molecule efficiently is of great interest in quantum chemistry. The exact numerical solution of the electronic Schrodinger equation remains…
Multilevel Combinatorial Optimization Across Quantum Architectures
Hayato Ushijima-Mwesigwa, Ruslan Shaydulin, Christian F. A. Negre +3
Emerging quantum processors provide an opportunity to explore new approaches for solving traditional problems in the post Moore's law supercomputing era. However, the limited numbe…
Quantum Isomer Search
Jason P. Terry, Prosper D. Akrobotu, Christian F. A. Negre +1
Isomer search or molecule enumeration refers to the problem of finding all the isomers for a given molecule. Many classical search methods have been developed in order to tackle th…
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…
Detecting Multiple Communities Using Quantum Annealing on the D-Wave System
Christian F. A. Negre, Hayato Ushijima-Mwesigwa, Susan M. Mniszewski
A very important problem in combinatorial optimization is partitioning a network into communities of densely connected nodes; where the connectivity between nodes inside a particul…
Network Community Detection On Small Quantum Computers
Ruslan Shaydulin, Hayato Ushijima-Mwesigwa, Ilya Safro +2
In recent years a number of quantum computing devices with small numbers of qubits became available. We present a hybrid quantum local search (QLS) approach that combines a classic…
Community Detection Across Emerging Quantum Architectures
Ruslan Shaydulin, Hayato Ushijima-Mwesigwa, Ilya Safro +2
One of the roadmap plans for quantum computers is an integration within HPC ecosystems assigning them a role of accelerators for a variety of computationally hard tasks. However, i…
Quantum Algorithm Implementations for Beginners
Abhijith J., Adetokunbo Adedoyin, John Ambrosiano +31
As quantum computers become available to the general public, the need has arisen to train a cohort of quantum programmers, many of whom have been developing classical computer prog…