{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/quantum-equation-of-motion-with-orbital","title":"Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing","arxiv_id":"2312.12386","date":"2023-12-19","proceeding":null,"authors":["Phillip W. K. Jensen","Erik Rosendahl Kjellgren","Peter Reinholdt","Karl Michael Ziems","Sonia Coriani","Jacob Kongsted","Stephan P. A. Sauer"],"abstract":"Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired by the recently developed variants of the quantum counterpart of the equation-of-motion (qEOM) approach and the orbital-optimized variational quantum eigensolver (oo-VQE), we present a quantum algorithm (oo-VQE-qEOM) for the calculation of molecular properties by computing expectation values on a quantum computer. We perform noise-free quantum simulations of BeH$_2$ in the series of STO-3G/6-31G/6-31G* basis sets and of H$_4$ and H$_2$O in 6-31G using an active space of four electrons and four spatial orbitals (8 qubits) to evaluate excitation energies, electronic absorption, and, for twisted H$_4$, circular dichroism spectra. We demonstrate that the proposed algorithm can reproduce the results of conventional classical CASSCF calculations for these molecular systems.","url_abs":"https://arxiv.org/abs/2312.12386v3","url_pdf":"https://arxiv.org/pdf/2312.12386v3.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"quantum-equation-of-motion-with-orbital","repo_url":"https://github.com/tequilahub/tequila","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"jax","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}