Coupled cluster theory for polaritons: changing molecular properties with quantum light

Project Information

QuantumLight

Grant agreement ID: 101020016

DOI

10.3030/101020016

EC signature date 15 July 2021

Start date 1 January 2022

End date 31 December 2026

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 2 500 000,00

EU contribution

€ 2 500 000,00

Coordinated by

NORGES TEKNISK-NATURVITENSKAPELIGE UNIVERSITET NTNU
Norway

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (29)

Reduced Scaling Correlated Natural Transition Orbitals for Multilevel Coupled Cluster Calculations

Author(s): Sarai Dery Folkestad, Henrik Koch
Published in: The Journal of Physical Chemistry A, Issue 128, 2024, Page(s) 9688-9694, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.4c06271

Chiral polaritonics: cavity-mediated enantioselective excitation condensation

Author(s): Rosario R Riso, Matteo Castagnola, Enrico Ronca, Henrik Koch
Published in: Reports on Progress in Physics, Issue 88, 2025, Page(s) 027901, ISSN 0034-4885
Publisher: Institute of Physics Publishing
DOI: 10.1088/1361-6633/ad9ed9

Analytical Evaluation of Ground State Gradients in Quantum Electrodynamics Coupled Cluster Theory

Author(s): Marcus T. Lexander, Sara Angelico, Eirik F. Kjønstad, Henrik Koch
Published in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c00763

Molecular van der Waals Fluids in Cavity Quantum Electrodynamics

Author(s): John P. Philbin, Tor S. Haugland, Tushar K. Ghosh, Enrico Ronca, Ming Chen, Prineha Narang, Henrik Koch
Published in: The Journal of Physical Chemistry Letters, Issue 14, 2023, Page(s) 8988-8993, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.3c01790

Effective Single-Mode Methodology for Strongly Coupled Multimode Molecular-Plasmon Nanosystems

Author(s): Marco Romanelli, Rosario Roberto Riso, Tor S. Haugland, Enrico Ronca, Stefano Corni, Henrik Koch
Published in: Nano Letters, Issue 23, 2023, Page(s) 4938-4946, ISSN 1530-6984
Publisher: American Chemical Society
DOI: 10.1021/acs.nanolett.3c00735

Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory

Author(s): Sarai Dery Folkestad, Alexander C. Paul, Regina Paul, Sonia Coriani, Michael Odelius, Marcella Iannuzzi, Henrik Koch
Published in: Nature Communications, Issue 15, 2024, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-024-47690-x

Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems

Author(s): Tommaso Giovannini; Gioia Marrazzini; Marco Scavino; Henrik Koch; Chiara Cappelli
Published in: Crossref, Issue 1, 2023, ISSN 1549-9626
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.2c00805

Time-Dependent Multilevel Density Functional Theory

Author(s): Tommaso Giovannini, Marco Scavino, Henrik Koch
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 3601-3612, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c00041

Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory

Author(s): Eirik F. Kjønstad, O. Jonathan Fajen, Alexander C. Paul, Sara Angelico, Dennis Mayer, Markus Gühr, Thomas J. A. Wolf, Todd J. Martínez, Henrik Koch
Published in: Nature Communications, Issue 15, 2024, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-024-54436-2

Coupled cluster cavity Born–Oppenheimer approximation for electronic strong coupling

Author(s): Sara Angelico, Tor S. Haugland, Enrico Ronca, Henrik Koch
Published in: The Journal of Chemical Physics, Issue 159, 2023, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0172764

Strong coupling electron-photon dynamics: A real-time investigation of energy redistribution in molecular polaritons

Author(s): Matteo Castagnola, Marcus T. Lexander, Enrico Ronca, Henrik Koch
Published in: Physical Review Research, Issue 6, 2024, ISSN 2643-1564
Publisher: American Physical Society
DOI: 10.1103/physrevresearch.6.033283

Entanglement coupled cluster theory: Exact spin-adaptation

Author(s): Sarai Dery Folkestad, Bendik Støa Sannes, Henrik Koch
Published in: The Journal of Chemical Physics, Issue 158, 2023, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0144694

Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity

Author(s): Alberto Barlini, Andrea Bianchi, Enrico Ronca, Henrik Koch
Published in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c00195

Strong Coupling Møller–Plesset Perturbation Theory

Author(s): Yassir El Moutaoukal, Rosario R. Riso, Matteo Castagnola, Enrico Ronca, Henrik Koch
Published in: Journal of Chemical Theory and Computation, 2025, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.5c00055

Implementation of Occupied and Virtual Edmiston-Ruedenberg Orbitals Using Cholesky Decomposed Integrals.

Author(s): Sarai Dery Folkestad; Regina Matveeva; Ida-Marie Høyvik; Henrik Koch
Published in: Crossref, Issue 1, 2022, ISSN 1549-9626
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.2c00261

Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory

Author(s): Eirik F. Kjønstad, Sara Angelico, Henrik Koch
Published in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c00276

Strong Coupling to Circularly Polarized Photons: Toward Cavity-Induced Enantioselectivity

Author(s): Rosario R. Riso, Enrico Ronca, Henrik Koch
Published in: The Journal of Physical Chemistry Letters, Issue 15, 2024, Page(s) 8838-8844, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.4c01701

Determining Minimum Energy Conical Intersections by Enveloping the Seam: Exploring Ground and Excited State Intersections in Coupled Cluster Theory

Author(s): Sara Angelico, Eirik F. Kjønstad, Henrik Koch
Published in: The Journal of Physical Chemistry Letters, Issue 16, 2025, Page(s) 561-567, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.4c03274

Polaritonic response theory for exact and approximate wave functions

Author(s): Matteo Castagnola, Rosario Roberto Riso, Alberto Barlini, Enrico Ronca, Henrik Koch
Published in: WIREs Computational Molecular Science, Issue 14, 2024, ISSN 1759-0876
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/wcms.1684

Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium

Author(s): Sarai Dery Folkestad, Alexander C. Paul, Regina Paul née Matveeva, Peter Reinholdt, Sonia Coriani, Michael Odelius, Henrik Koch
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 4161-4169, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c00105

Strong Coupling in Chiral Cavities: Nonperturbative Framework for Enantiomer Discrimination

Author(s): Rosario R. Riso, Laura Grazioli, Enrico Ronca, Tommaso Giovannini, and Henrik Koch
Published in: Physical Review X, 2023, ISSN 2160-3308
Publisher: American Physical Society
DOI: 10.1103/physrevx.13.031002

Collective Strong Coupling Modifies Aggregation and Solvation

Author(s): Matteo Castagnola, Tor S. Haugland, Enrico Ronca, Henrik Koch, Christian Schäfer
Published in: The Journal of Physical Chemistry Letters, Issue 15, 2024, Page(s) 1428-1434, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.3c03506

Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning

Author(s): Diptarka Hait, Dean Lahana, O. Jonathan Fajen, Amiel S. P. Paz, Pablo A. Unzueta, Bhaskar Rana, Lixin Lu, Yuanheng Wang, Eirik F. Kjønstad, Henrik Koch, Todd J. Martínez
Published in: The Journal of Chemical Physics, Issue 160, 2024, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0203800

Molecular orbital theory in cavity QED environments

Author(s): Rosario R. Riso, Tor S. Haugland, Enrico Ronca, Henrik Koch
Published in: Nature Communications, Issue 13, 2023, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-022-29003-2

Communication: Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model

Author(s): Eirik F. Kjønstad, Henrik Koch
Published in: The Journal of Chemical Physics, Issue 158, 2023, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0145189

Toward Polaritonic Molecular Orbitals for Large Molecular Systems

Author(s): Yassir El Moutaoukal, Rosario R. Riso, Matteo Castagnola, Henrik Koch
Published in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c00808

Triplet Excited States with Multilevel Coupled Cluster Theory

Author(s): Sarai Dery Folkestad, Henrik Koch
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, Page(s) 8108-8117, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c00763

Generalized Coupled Cluster Theory for Ground and Excited State Intersections

Author(s): Federico Rossi, Eirik F. Kjønstad, Sara Angelico, Henrik Koch
Published in: The Journal of Physical Chemistry Letters, Issue 16, 2025, Page(s) 568-578, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.4c03276

On the characteristic features of ionization in QED environments

Author(s): Rosario R. Riso, Tor S. Haugland, Enrico Ronca, Henrik Koch
Published in: The Journal of Chemical Physics, Issue 156, 2023, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0091119

Other (1)

Understanding the polaritonic ground state in cavity quantum electrodynamics

Author(s): Haugland, Tor S.; Philbin, John P.; Ghosh, Tushar K.; Chen, Ming; Koch, Henrik; Narang, Prineha
Published in: Arxiv, Issue 3, 2023
Publisher: Arxiv
DOI: 10.48550/arxiv.2307.14822