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Journal Articles

Understanding the polaritonic ground state in cavity quantum electrodynamics

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Tor S. Haugland, John P. Philbin, Tushar K. Ghosh, Ming Chen, Henrik Koch, Prineha Narang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194106 (2025)
https://doi.org/10.1063/5.0258935
Published: May 2025
View articletitled, Understanding the polaritonic ground state in cavity quantum electrodynamics
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Journal Articles

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

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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
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244101 (2024)
https://doi.org/10.1063/5.0203800
Published: June 2024
View articletitled, Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning
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Journal Articles

Coupled cluster cavity Born–Oppenheimer approximation for electronic strong coupling

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Sara Angelico, Tor S. Haugland, Enrico Ronca, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214112 (2023)
https://doi.org/10.1063/5.0172764
Published: December 2023
View articletitled, Coupled cluster cavity Born–Oppenheimer approximation for electronic strong coupling
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Journal Articles

Entanglement coupled cluster theory: Exact spin-adaptation

Open Access
Sarai Dery Folkestad, Bendik Støa Sannes, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224114 (2023)
https://doi.org/10.1063/5.0144694
Published: June 2023
View articletitled, Entanglement coupled cluster theory: Exact spin-adaptation
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Journal Articles

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

Free
Eirik F. Kjønstad, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 161106 (2023)
https://doi.org/10.1063/5.0145189
Published: April 2023
View articletitled, Communication: Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model
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Journal Articles

Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals

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Anna Kristina Schnack-Petersen, Henrik Koch, Sonia Coriani, Eirik F. Kjønstad
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 244111 (2022)
https://doi.org/10.1063/5.0087261
Published: June 2022
View articletitled, Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals
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Includes: Supplementary data
Journal Articles

On the characteristic features of ionization in QED environments

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Rosario R. Riso, Tor S. Haugland, Enrico Ronca, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 234103 (2022)
https://doi.org/10.1063/5.0091119
Published: June 2022
View articletitled, On the characteristic features of ionization in QED environments
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Includes: Supplementary data
Journal Articles

Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

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Sahil Gulania, Eirik F. Kjønstad, John F. Stanton, Henrik Koch, Anna I. Krylov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 114115 (2021)
https://doi.org/10.1063/5.0041822
Published: March 2021
View articletitled, Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks
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Includes: Supplementary data
Journal Articles

Intermolecular interactions in optical cavities: An ab initio QED study

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Tor S. Haugland, Christian Schäfer, Enrico Ronca, Angel Rubio, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 094113 (2021)
https://doi.org/10.1063/5.0039256
Published: March 2021
View articletitled, Intermolecular interactions in optical cavities: An ab initio QED study
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Includes: Supplementary data
Journal Articles

Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations

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Eirik F. Kjønstad, Sarai D. Folkestad, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 014104 (2020)
https://doi.org/10.1063/5.0010989
Published: July 2020
View articletitled, Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations
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Includes: Supplementary data
Journal Articles

eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

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Sarai D. Folkestad, Eirik F. Kjønstad, Rolf H. Myhre, Josefine H. Andersen, Alice Balbi, Sonia Coriani, Tommaso Giovannini, Linda Goletto, Tor S. Haugland, Anders Hutcheson, Ida-Marie Høyvik, Torsha Moitra, Alexander C. Paul, Marco Scavino, Andreas S. Skeidsvoll, Åsmund H. Tveten, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 184103 (2020)
https://doi.org/10.1063/5.0004713
Published: May 2020
View articletitled, eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods
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Includes: Supplementary data
Journal Articles

Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges

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Rasmus Faber, Eirik F. Kjønstad, Henrik Koch, Sonia Coriani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 144107 (2019)
https://doi.org/10.1063/1.5112164
Published: October 2019
View articletitled, Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges
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Includes: Supplementary data
Journal Articles

An efficient algorithm for Cholesky decomposition of electron repulsion integrals

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Sarai D. Folkestad, Eirik F. Kjønstad, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 194112 (2019)
https://doi.org/10.1063/1.5083802
Published: May 2019
View articletitled, An efficient algorithm for Cholesky decomposition of electron repulsion integrals
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Journal Articles

A theoretical and experimental benchmark study of core-excited states in nitrogen

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Rolf H. Myhre, Thomas J. A. Wolf, Lan Cheng, Saikat Nandi, Sonia Coriani, Markus Gühr, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 064106 (2018)
https://doi.org/10.1063/1.5011148
Published: February 2018
View articletitled, A theoretical and experimental benchmark study of core-excited states in nitrogen
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Includes: Supplementary data
Journal Articles

Crossing conditions in coupled cluster theory

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Eirik F. Kjønstad, Rolf H. Myhre, Todd J. Martínez, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 164105 (2017)
https://doi.org/10.1063/1.4998724
Published: October 2017
View articletitled, Crossing conditions in coupled cluster theory
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Journal Articles

Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models

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Ida-Marie Høyvik, Rolf Heilemann Myhre, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 144109 (2017)
https://doi.org/10.1063/1.4979908
Published: April 2017
View articletitled, Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models
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Includes: Supplementary data
Journal Articles

Erratum: “Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework” [J. Chem. Phys. 143, 181103 (2015)]

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Sonia Coriani, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 149901 (2016)
https://doi.org/10.1063/1.4964714
Published: October 2016
View articletitled, Erratum: “Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework” [J. Chem. Phys. 143, 181103 (2015)]
Open the PDF for Erratum: “Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework” [J. Chem. Phys. 143, 181103 (2015)] in another window
Journal Articles

The multilevel CC3 coupled cluster model

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Rolf H. Myhre, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 044111 (2016)
https://doi.org/10.1063/1.4959373
Published: July 2016
View articletitled, The multilevel CC3 coupled cluster model
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Journal Articles

Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework

Free
Sonia Coriani, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 181103 (2015)
https://doi.org/10.1063/1.4935712
Published: November 2015
View articletitled, Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework
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Journal Articles

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

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Franco Egidi, Mireia Segado, Henrik Koch, Chiara Cappelli, Vincenzo Barone
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 224114 (2014)
https://doi.org/10.1063/1.4903307
Published: December 2014
View articletitled, A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule
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Includes: Supplementary data