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

Información del proyecto

QuantumLight

Identificador del acuerdo de subvención: 101020016

DOI

10.3030/101020016

Fecha de la firma de la CE 15 Julio 2021

Fecha de inicio 1 Enero 2022

Fecha de finalización 31 Diciembre 2026

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 2 500 000,00

Aportación de la UE

€ 2 500 000,00

Coordinado por

NORGES TEKNISK-NATURVITENSKAPELIGE UNIVERSITET NTNU
Norway

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

Peer reviewed articles (29)

Reduced Scaling Correlated Natural Transition Orbitals for Multilevel Coupled Cluster Calculations

Autores: Sarai Dery Folkestad, Henrik Koch
Publicado en: The Journal of Physical Chemistry A, Edición 128, 2024, Página(s) 9688-9694, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.4c06271

Chiral polaritonics: cavity-mediated enantioselective excitation condensation

Autores: Rosario R Riso, Matteo Castagnola, Enrico Ronca, Henrik Koch
Publicado en: Reports on Progress in Physics, Edición 88, 2025, Página(s) 027901, ISSN 0034-4885
Editor: Institute of Physics Publishing
DOI: 10.1088/1361-6633/ad9ed9

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

Autores: Marcus T. Lexander, Sara Angelico, Eirik F. Kjønstad, Henrik Koch
Publicado en: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.4c00763

Molecular van der Waals Fluids in Cavity Quantum Electrodynamics

Autores: John P. Philbin, Tor S. Haugland, Tushar K. Ghosh, Enrico Ronca, Ming Chen, Prineha Narang, Henrik Koch
Publicado en: The Journal of Physical Chemistry Letters, Edición 14, 2023, Página(s) 8988-8993, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.3c01790

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

Autores: Marco Romanelli, Rosario Roberto Riso, Tor S. Haugland, Enrico Ronca, Stefano Corni, Henrik Koch
Publicado en: Nano Letters, Edición 23, 2023, Página(s) 4938-4946, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.3c00735

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

Autores: Sarai Dery Folkestad, Alexander C. Paul, Regina Paul, Sonia Coriani, Michael Odelius, Marcella Iannuzzi, Henrik Koch
Publicado en: Nature Communications, Edición 15, 2024, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-024-47690-x

Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems

Autores: Tommaso Giovannini; Gioia Marrazzini; Marco Scavino; Henrik Koch; Chiara Cappelli
Publicado en: Crossref, Edición 1, 2023, ISSN 1549-9626
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.2c00805

Time-Dependent Multilevel Density Functional Theory

Autores: Tommaso Giovannini, Marco Scavino, Henrik Koch
Publicado en: Journal of Chemical Theory and Computation, Edición 20, 2024, Página(s) 3601-3612, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.4c00041

Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory

Autores: Eirik F. Kjønstad, O. Jonathan Fajen, Alexander C. Paul, Sara Angelico, Dennis Mayer, Markus Gühr, Thomas J. A. Wolf, Todd J. Martínez, Henrik Koch
Publicado en: Nature Communications, Edición 15, 2024, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-024-54436-2

Coupled cluster cavity Born–Oppenheimer approximation for electronic strong coupling

Autores: Sara Angelico, Tor S. Haugland, Enrico Ronca, Henrik Koch
Publicado en: The Journal of Chemical Physics, Edición 159, 2023, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0172764

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

Autores: Matteo Castagnola, Marcus T. Lexander, Enrico Ronca, Henrik Koch
Publicado en: Physical Review Research, Edición 6, 2024, ISSN 2643-1564
Editor: American Physical Society
DOI: 10.1103/physrevresearch.6.033283

Entanglement coupled cluster theory: Exact spin-adaptation

Autores: Sarai Dery Folkestad, Bendik Støa Sannes, Henrik Koch
Publicado en: The Journal of Chemical Physics, Edición 158, 2023, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0144694

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

Autores: Alberto Barlini, Andrea Bianchi, Enrico Ronca, Henrik Koch
Publicado en: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.4c00195

Strong Coupling Møller–Plesset Perturbation Theory

Autores: Yassir El Moutaoukal, Rosario R. Riso, Matteo Castagnola, Enrico Ronca, Henrik Koch
Publicado en: Journal of Chemical Theory and Computation, 2025, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.5c00055

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

Autores: Sarai Dery Folkestad; Regina Matveeva; Ida-Marie Høyvik; Henrik Koch
Publicado en: Crossref, Edición 1, 2022, ISSN 1549-9626
Editor: 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

Autores: Eirik F. Kjønstad, Sara Angelico, Henrik Koch
Publicado en: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.4c00276

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

Autores: Rosario R. Riso, Enrico Ronca, Henrik Koch
Publicado en: The Journal of Physical Chemistry Letters, Edición 15, 2024, Página(s) 8838-8844, ISSN 1948-7185
Editor: 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

Autores: Sara Angelico, Eirik F. Kjønstad, Henrik Koch
Publicado en: The Journal of Physical Chemistry Letters, Edición 16, 2025, Página(s) 561-567, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.4c03274

Polaritonic response theory for exact and approximate wave functions

Autores: Matteo Castagnola, Rosario Roberto Riso, Alberto Barlini, Enrico Ronca, Henrik Koch
Publicado en: WIREs Computational Molecular Science, Edición 14, 2024, ISSN 1759-0876
Editor: 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

Autores: Sarai Dery Folkestad, Alexander C. Paul, Regina Paul née Matveeva, Peter Reinholdt, Sonia Coriani, Michael Odelius, Henrik Koch
Publicado en: Journal of Chemical Theory and Computation, Edición 20, 2024, Página(s) 4161-4169, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.4c00105

Strong Coupling in Chiral Cavities: Nonperturbative Framework for Enantiomer Discrimination

Autores: Rosario R. Riso, Laura Grazioli, Enrico Ronca, Tommaso Giovannini, and Henrik Koch
Publicado en: Physical Review X, 2023, ISSN 2160-3308
Editor: American Physical Society
DOI: 10.1103/physrevx.13.031002

Collective Strong Coupling Modifies Aggregation and Solvation

Autores: Matteo Castagnola, Tor S. Haugland, Enrico Ronca, Henrik Koch, Christian Schäfer
Publicado en: The Journal of Physical Chemistry Letters, Edición 15, 2024, Página(s) 1428-1434, ISSN 1948-7185
Editor: 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

Autores: 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
Publicado en: The Journal of Chemical Physics, Edición 160, 2024, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0203800

Molecular orbital theory in cavity QED environments

Autores: Rosario R. Riso, Tor S. Haugland, Enrico Ronca, Henrik Koch
Publicado en: Nature Communications, Edición 13, 2023, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-022-29003-2

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

Autores: Eirik F. Kjønstad, Henrik Koch
Publicado en: The Journal of Chemical Physics, Edición 158, 2023, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0145189

Toward Polaritonic Molecular Orbitals for Large Molecular Systems

Autores: Yassir El Moutaoukal, Rosario R. Riso, Matteo Castagnola, Henrik Koch
Publicado en: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.4c00808

Triplet Excited States with Multilevel Coupled Cluster Theory

Autores: Sarai Dery Folkestad, Henrik Koch
Publicado en: Journal of Chemical Theory and Computation, Edición 19, 2023, Página(s) 8108-8117, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.3c00763

Generalized Coupled Cluster Theory for Ground and Excited State Intersections

Autores: Federico Rossi, Eirik F. Kjønstad, Sara Angelico, Henrik Koch
Publicado en: The Journal of Physical Chemistry Letters, Edición 16, 2025, Página(s) 568-578, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.4c03276

On the characteristic features of ionization in QED environments

Autores: Rosario R. Riso, Tor S. Haugland, Enrico Ronca, Henrik Koch
Publicado en: The Journal of Chemical Physics, Edición 156, 2023, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0091119

Other (1)

Understanding the polaritonic ground state in cavity quantum electrodynamics

Autores: Haugland, Tor S.; Philbin, John P.; Ghosh, Tushar K.; Chen, Ming; Koch, Henrik; Narang, Prineha
Publicado en: Arxiv, Edición 3, 2023
Editor: Arxiv
DOI: 10.48550/arxiv.2307.14822