Constrained Nuclear-Electronic Orbital Theory for Quantum Computation.

ABSTRACT: Quantum computing offers promising advantages for computational chemistry, particularly through algorithms that efficiently model correlated methods. In this work, we apply quantum computing techniques to the constrained nuclear-electronic orbital (CNEO) framework, which enables the inclusion of nuclear quantum effects in chemical simulations while preserving a well-defined molecular structure. We present the development and implementation of two correlated wave function methods within this framework: CNEO full configuration interaction (CNEO-FCI) and CNEO unitary coupled-cluster with singles and doubles (CNEO-UCCSD), with the latter solved using the variational quantum eigensolver algorithm. These methods were applied to the hydrogen isotopologues H₂, HD, and D₂ and

SUBMITTER: Culpitt T 

PROVIDER: S-EPMC12503367 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature