Quantum Machine-Learning for Eigenstate Filtration in Two-Dimensional Materials

Manas Sajjan

doi:10.1021/jacs.1c06246

2021-10-27

Manas Sajjan

Shree Hari Sureshbabu

Sabre Kais *

DOI：10.1021/jacs.1c06246

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摘要

En 中文

Quantum machine-learning algorithms have emerged to be a promising alternative to their classical counterparts as they leverage the power of quantum computers. Such algorithms have been developed to solve problems like electronic structure calculations of molecular systems and spin models in magnetic systems. However, the discussion in all these recipes focuses specifically on targeting the ground state. Herein we demonstrate a quantum algorithm that can filter any energy eigenstate of the system based on either symmetry properties or a predefined choice of the user. The workhorse of our technique is a shallow neural network encoding the desired state of the system with the amplitude computed by sampling the Gibbs-Boltzmann distribution using a quantum circuit and the phase information obtained classically from the nonlinear activation of a separate set of neurons. We show that the resource requirements of our algorithm are strictly quadratic. To demonstrate its efficacy, we use state filtration in monolayer transition metal dichalcogenides which are hitherto unexplored in any flavor of quantum simulations. We implement our algorithm not only on quantum simulators but also on actual IBM-Q quantum devices and show good agreement with the results procured from conventional electronic structure calculations. We thus expect our protocol to provide a new alternative in exploring the band structures of exquisite materials to usual electronic structure methods or machine-learning techniques that are implementable solely on a classical computer.

Keyword:

RESTRICTED BOLTZMANN MACHINES

TRANSITION-METAL DICHALCOGENIDES

COUPLED-CLUSTER THEORY

DENSITY-MATRIX

NEURAL-NETWORKS

CHEMISTRY

ALGORITHM

EIGENVALUES

COMPUTATION

SYSTEMS