Login / Signup

Many-Body Excited States with a Contracted Quantum Eigensolver.

Scott E SmartDavis M WelakuhPrineha Narang
Published in: Journal of chemical theory and computation (2024)
Calculating ground and excited states is an exciting prospect for near-term quantum computing applications, and accurate and efficient algorithms are needed to assess viable directions. We develop an excited-state approach based on the contracted quantum eigensolver (ES-CQE), which iteratively attempts to find a solution to a contraction of the Schrödinger equation projected onto a subspace and does not require a priori information on the system. We focus on the anti-Hermitian portion of the equation, leading to a two-body unitary ansatz. We investigate the role of symmetries, initial states, constraints, and overall performance within the context of the model strongly correlated rectangular H 4 system. We show that the ES-CQE achieves near-exact accuracy across the majority of states, covering regions of strong and weak electron correlation, while also elucidating challenging instances for two-body unitary ansatz.
Keyphrases
  • energy transfer
  • molecular dynamics
  • machine learning
  • climate change
  • preterm infants
  • density functional theory
  • deep learning
  • healthcare
  • high resolution
  • gestational age