84 citations · 381 across the 30 of their papers we have counts for
5 papers · 1 filter
Graph-based Quantum Response Theory and Shadow Born-Oppenheimer Molecular Dynamics
Christian F. A. Negre, Michael E. Wall, Anders M. N. Niklasson
Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended…
A Methodology to Generate Crystal-based Molecular Structures for Atomistic Simulations
Christian F. A. Negre, Andrew Alvarado, Himanshu Singh +3
We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ``slabs"…
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…