Analytical evaluation of ground state gradients in quantum electrodynamics coupled cluster theory

2024/06/12 by Marcus Takvam Lexander, Lexander, Marcus Takvam, Sara Angelico +5 · 5 citations
Computer Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Cold Atom Physics and Bose-Einstein Condensates #FOS: Physical sciences #Quantum Information and Cryptography #Quantum optics and atomic interactions

paper · pdf · doi:10.48550/arxiv.2406.08107

openalex publication_date 2024/06/12 · openalex created_date 2024/06/14 · openalex updated_date 2026/08/01

Abstract

Analytical gradients of potential energy surfaces play a central role in quantum chemistry, allowing for molecular geometry optimizations and molecular dynamics simulations. In strong coupling conditions, potential energy surfaces can account for strong interactions between matter and the quantized electromagnetic field. In this paper, we derive expressions for the ground state analytical gradients in quantum electrodynamics coupled cluster theory. We also present a Cholesky-based implementation for the coupled cluster singles and doubles model. We report timings to show the performance of the implementation and present optimized geometries to highlight cavity-induced molecular orientation effects in strong coupling conditions.

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