Perspective on Many-Body Methods for Molecular Polaritonic Systems

Bauman, Nicholas; Cunha, Leonardo A.; DePrince, A. Eugene; Flick, Johannes; Foley, Jonathan J.; Govind, Niranjan; Groenhof, Gerrit; Hoffmann, Norah; Kowalski, Karol; Li, Xiaosong; Liebenthal, Marcus; Maitra, Neepa T.; Manderna, Ruby; Matoušek, Mikuláš; Mazin, Ilia M.; Mejia-Rodriguez, Daniel; Panyala, Ajay; Peng, Bo; Peyton, Benjamin; Veis, Libor; Vu, Nam; Weidman, Jared D.; Wilson, Angela K.; Zarotiadis, Rhiannon A.; Zhang, Yu

doi:10.1021/acs.jctc.5c00801

Perspective on Many-Body Methods for Molecular Polaritonic Systems

Journal Article · Fri Oct 17 00:00:00 EDT 2025 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.5c00801· OSTI ID:3000746

Bauman, Nicholas ^[1]; ^[2]; DePrince, A. Eugene ^[3]; Flick, Johannes ^[4]; Foley, Jonathan J. ^[5]; ^[6]; Groenhof, Gerrit ^[7]; Hoffmann, Norah ^[8]; ^[9]; ^[9]; ^[10]; ^[11]; Manderna, Ruby ^[5]; Matoušek, Mikuláš ^[12]; Mazin, Ilia M. ^[13]; ^[1]; Panyala, Ajay ^[1]; ^[1]; Peyton, Benjamin ^[14]; ^[15] more »

Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Flatiron Institute, New York, NY (United States)
Florida State Univ., Tallahassee, FL (United States)
Flatiron Institute, New York, NY (United States); City College of New York, NY (United States)
Univ. of North Carolina, Charlotte, NC (United States)
Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States); Univ. of Washington, Seattle, WA (United States)
Univ. of Jyvaskyla (Finland)
New York Univ. (NYU), NY (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Univ. of Washington, Seattle, WA (United States)
Florida State Univ., Tallahassee, FL (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Rutgers Univ., Piscataway, NJ (United States)
Czech Academy of Sciences (CAS), Prague (Czech Republic); Charles Univ., Prague (Czech Republic)
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Michigan State Univ., East Lansing, MI (United States)
Czech Academy of Sciences (CAS), Prague (Czech Republic)

Recent advances in strong light–matter interactions have revealed a wealth of new physical phenomena in molecules embedded in optical cavities, including modified chemical reactivity, altered excitation spectra, and novel quantum correlations. To describe these effects from first-principles, the field of ab initio quantum electrodynamics (QED) has emerged as a compelling extension of quantum chemistry that treats electronic and photonic degrees of freedom on equal footing. In this Perspective, we review the growing landscape of many-body QED methods, including Hartree–Fock, density functional theory (QEDFT), time-dependent DFT (QED-TDDFT), configuration interaction (QED-CI), complete active space (QED-CASSCF), coupled cluster (QED-CC), quantum Monte Carlo (QED-QMC), and density matrix renormalization group (QED-DMRG), highlighting recent developments and implementations. We further explore real-time methods, gradient and Hessian formalisms, and the integration of nonadiabatic nuclear dynamics. Applications range from benchmark simulations of polaritonic chemistry to quantum simulations on emerging quantum hardware. We conclude by outlining future directions for theory development and interdisciplinary efforts at the interface of quantum chemistry, condensed matter, and quantum optics.

View Accepted Manuscript (DOE)

Research Organization:: Rutgers Univ., Piscataway, NJ (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: 89233218CNA000001; AC02-05CH11231; SC0017889; SC0024496

OSTI ID:: 3000746

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 20 Vol. 21; ISSN 1549-9626; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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