Henrik Koch

About

Henrik Koch (1964) is a professor in theoretical chemistry. He obtained his MSc and PhD degrees from Aarhus University in Denmark, both under the supervision of Prof. Emeritus Poul Jørgensen.

Research interests

His research activities focus on development and application of accurate electronic structure methods for molecules in general, and molecules strongly coupled to optical and plasmonic cavities, in particular. The group's software platform is eT (an electronic structure program). It is freely available at etprogram.org, where several research projects are showcased.

Current positions

Full professor in theoretical chemistry at Scuola Normale Superiore di Pisa, PIsa, Italy. (January 2018 – ) (On leave January 2022 – )
Professor at Department of Chemistry, NTNU, Trondheim Norway. (January 2022 – )

Previous positions

Professor II at the Department of Chemistry, NTNU,Trondheim, Norway. (January 2018 – December 2021)
Full professor at the Department of Chemistry, NTNU,Trondheim, Norway. (October 2002 – December 2017)
Visiting scholar at the Department of Chemistry, Stanford University, California, USA. (June 2014 – June 2016)

Selected research grants

CCGPU, Norwegian Research Council research project (2016).
COSINE, EU-project 765739 an ITN-ETN network (2017).
TheoLight, Norwegian Research Council, ToppForsk excellence grant (2018).
TheoLight, Scuola Normale Superiore, internal infrastructure grant (2019).

Awards

Elected member, The Royal NorwegianSociety of Science and Letters (2007).
Prize for outstanding pedagogical achievements NT-faculty, NTNU (2012).

Publications

2023

Kjønstad, Eirik Fadum; Koch, Henrik. (2023) Communication: Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model. Journal of Chemical Physics. volum 158 (16).
Academic article
Romanelli, Marco; Riso, Rosario Roberto; Haugland, Tor S.; Ronca, Enrico; Corni, Stefano; Koch, Henrik. (2023) Effective Single-Mode Methodology for Strongly Coupled Multimode Molecular-Plasmon Nanosystems. Nano Letters.
Academic article

2022

Fedotov, Daniil; Paul, Alexander Christian; Koch, Henrik; Santoro, Fabrizio; Coriani, Sonia; Improta, Roberto. (2022) Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study. Physical Chemistry, Chemical Physics - PCCP. volum 24 (8).
Academic article
Folkestad, Sarai Dery; Matveeva, Regina; Høyvik, Ida-Marie; Koch, Henrik. (2022) Implementation of Occupied and Virtual Edmiston-Ruedenberg Orbitals Using Cholesky Decomposed Integrals. Journal of Chemical Theory and Computation. volum 18 (8).
Academic article
Giovannini, Tommaso; Koch, Henrik. (2022) Fragment Localized Molecular Orbitals. Journal of Chemical Theory and Computation. volum 18 (8).
Academic article
Giovannini, Tommaso; Marrazzini, Gioia; Scavino, Marco; Koch, Henrik; Cappelli, Chiara. (2022) Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems. Journal of Chemical Theory and Computation.
Academic article
Goletto, Linda; Gómez, Sara; Andersen, Josefine H.; Koch, Henrik; Giovannini, Tommaso. (2022) Linear response properties of solvated systems: a computational study. Physical Chemistry, Chemical Physics - PCCP.
Academic article
Moitra, Torsha; Paul, Alexander Christian; Decleva, Piero; Koch, Henrik; Coriani, Sonia. (2022) Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum. Physical Chemistry, Chemical Physics - PCCP. volum 24 (14).
Academic article
Paul, Alexander Christian; Folkestad, Sarai Dery; Myhre, Rolf Heilemann; Koch, Henrik. (2022) Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3. Journal of Chemical Theory and Computation. volum 18 (9).
Academic article
Riso, Rosario Roberto; Haugland, Tor S.; Ronca, Enrico; Koch, Henrik. (2022) Molecular orbital theory in cavity QED environments. Nature Communications. volum 13 (1).
Academic article
Riso, Rosario Roberto; Haugland, Tor S.; Ronca, Enrico; Koch, Henrik. (2022) On the characteristic features of ionization in QED environments. Journal of Chemical Physics.
Academic article
Schnack-Petersen, Anna Kristina; Koch, Henrik; Coriani, Sonia; Kjønstad, Eirik Fadum. (2022) Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals. Journal of Chemical Physics. volum 156 (24).
Academic article
Skeidsvoll, Andreas Sæther; Moitra, Torsha; Balbi, Alice; Paul, Alexander Christian; Coriani, Sonia; Koch, Henrik. (2022) Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory. Physical Review A (PRA). volum 105 (2).
Academic article

2021

Fedotov, Daniil; Paul, Alexander Christian; Posocco, Paolo; Santoro, Fabrizio; Garavelli, Marco; Koch, Henrik; Coriani, Sonia; Improta, Roberto. (2021) Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods. Journal of Chemical Theory and Computation. volum 17 (3).
Academic article
Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Goletto, Linda; Koch, Henrik. (2021) Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems. Journal of Chemical Theory and Computation. volum 17.
Academic article
Fregoni, Jacopo; Haugland, Tor S.; Pipolo, Silvio; Giovannini, Tommaso; Koch, Henrik; Corni, Stefano. (2021) Strong Coupling between Localized Surface Plasmons and Molecules by Coupled Cluster Theory. Nano Letters. volum 21 (15).
Academic article
Goletto, Linda; Kjønstad, Eirik Fadum; Folkestad, Sarai D.; Høyvik, Ida-Marie; Koch, Henrik. (2021) Linear-Scaling Implementation of Multilevel Hartree-Fock Theory. Journal of Chemical Theory and Computation.
Academic article
Gulania, Sahil; Kjønstad, Eirik Fadum; Stanton, John F.; Koch, Henrik; Krylov, Anna I.. (2021) Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks. Journal of Chemical Physics. volum 154 (11).
Academic article
Hohenstein, Edward G; Yu, Jimmy; Bannwarth, Christoph; Holmgaard List, Nanna; Paul, Alexander Christian; Folkestad, Sarai Dery; Koch, Henrik; Martinez, Todd J.. (2021) Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory. Journal of Chemical Theory and Computation.
Academic article
Hutcheson, Anders; Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik; Høyvik, Ida-Marie. (2021) Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models. Journal of Computational Chemistry. volum 42 (20).
Academic article
Marrazzini, Gioia; Giovannini, Tommaso; Scavino, Marco; Egidi, Franco; Cappelli, Chiara; Koch, Henrik. (2021) Multilevel Density Functional Theory. Journal of Chemical Theory and Computation. volum 17 (2).
Academic article
Matveeva, Regina; Erichsen, Merete Falck; Koch, Henrik; Høyvik, Ida-Marie. (2021) The effect of midbond functions on interaction energies computed using MP2 and CCSD(T). Journal of Computational Chemistry.
Academic article
Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik. (2021) New and efficient implementation of CC3. Journal of Chemical Theory and Computation. volum 17.
Academic article
Haugland, Tor Strømsem; Schäfer, Christian; Ronca, Enrico; Rubio, Angel; Koch, Henrik. (2021) Intermolecular interactions in optical cavities: An ab initio QED study. Journal of Chemical Physics. volum 154.
Academic article
Wolf, Thomas J. A.; Paul, Alexander Christian; Folkestad, Sarai Dery; Myhre, Rolf Heilemann; Cryan, James P.; Berrah, Nora; Bucksbaum, Philip H.; Coriani, Sonia; Coslovich, Giacomo; Feifel, Raimund; Martinez, Todd J.; Moeller, Stefan P.; Mucke, Melanie; Obaid, Razib; Plekan, Oksana; Squibb, Richard; Koch, Henrik; Gühr, Markus. (2021) Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine. Faraday discussions. volum 228.
Academic article

2020

Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Myhre, Rolf Heilemann; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Giovannini, Tommaso; Goletto, Linda; Haugland, Tor Strømsem; Hutcheson, Anders; Høyvik, Ida-Marie; Moitra, Torsha; Paul, Alexander Christian; Scavino, Marco; Skeidsvoll, Andreas Sæther; Tveten, Åsmund; Koch, Henrik. (2020) eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods. Journal of Chemical Physics. volum 152 (18).
Academic article
Folkestad, Sarai Dery; Koch, Henrik. (2020) Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations. Journal of Chemical Theory and Computation. volum 16 (11).
Academic article
Giovannini, Tommaso; Koch, Henrik. (2020) Energy-Based Molecular Orbital Localization in a Specific Spatial Region. Journal of Chemical Theory and Computation. volum 17 (1).
Academic article
Haugland, Tor S.; Enrico, Ronca; Kjønstad, Eirik Fadum; Rubio, Angel; Koch, Henrik. (2020) Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States. Physical Review X.
Academic article
Kjønstad, Eirik Fadum; Folkestad, Sarai Dery; Koch, Henrik. (2020) Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations. Journal of Chemical Physics. volum 153 (1).
Academic article
Kjønstad, Eirik Fadum; Koch, Henrik. (2020) Biorthonormal Formalism for Nonadiabatic Coupled Cluster Dynamics. Journal of Chemical Theory and Computation. volum 17 (1).
Academic article
Koch, Henrik; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Folkestad, Sarai Dery; Giovannini, Tommaso; Goletto, Linda; Haugland, Tor Strømsem; Hutcheson, Anders; Høyvik, Ida-Marie; Kjønstad, Eirik Fadum; Moitra, Torsha; Myhre, Rolf Heilemann; Paul, Alexander Christian; Roet, Sander; Scavino, Marco; Skeidsvoll, Andreas Sæther; Tveten, Åsmund. (2020) eT - an electronic structure program. https://gitlab.com/eT-program/eT, https://gitlab.com/eT-program/eT. 2020.
Software
Skeidsvoll, Andreas Sæther; Balbi, Alice; Koch, Henrik. (2020) Time-dependent coupled-cluster theory for ultrafast transient-absorption spectroscopy. Physical Review A (PRA). volum 102 (2).
Academic article
Torsha, Moitra; Aurora, Ponzi; Koch, Henrik; Coriani, Sonia; Decleva, Piero. (2020) Accurate Description of Photoionization Dynamical Parameters. The Journal of Physical Chemistry Letters. volum 11 (13).
Academic article

2019

Carbone, Johanna P; Cheng, Lan; Myhre, Rolf Heilemann; Matthews, Devin A; Koch, Henrik; Coriani, Sonia. (2019) An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets. Advances in Quantum Chemistry. volum 79.
Academic article
Faber, Rasmus; Kjønstad, Eirik Fadum; Koch, Henrik; Coriani, Sonia. (2019) Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges. Journal of Chemical Physics. volum 151 (14).
Academic article
Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik. (2019) An efficient algorithm for Cholesky decomposition of electron repulsion integrals. Journal of Chemical Physics. volum 150 (19).
Academic article
Folkestad, Sarai Dery; Koch, Henrik. (2019) Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbital. Journal of Chemical Theory and Computation.
Academic article
Kjønstad, Eirik Fadum; Koch, Henrik. (2019) An Orbital Invariant Similarity Constrained Coupled Cluster Model. Journal of Chemical Theory and Computation. volum 15 (10).
Academic article
Myhre, Rolf Heilemann; Coriani, Sonia; Koch, Henrik. (2019) X-ray and UV spectra of glycine within coupled cluster linear response theory. Journal of Physical Chemistry A. volum 123 (45).
Academic article
Wolf, Thomas J. A.; Parrish, Robert M; Myhre, Rolf Heilemann; Martinez, Todd J.; Koch, Henrik; Gühr, Marcus. (2019) Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy. Journal of Physical Chemistry A. volum 123 (32).
Academic article

2018

Fales, B Scott; Seritan, Stefan; Settje, Nick F; Levine, Benjamin G; Koch, Henrik; Martinez, Todd J.. (2018) Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction. Journal of Chemical Theory and Computation. volum 14 (8).
Academic article
Heilemann Myhre, Rolf; Wolf, Thomas J.A.; Cheng, Lan; Nandi, Saikat; Coriani, Sonia; Gühr, Marcus; Koch, Henrik. (2018) A theoretical and experimental benchmark study of core-excited states in nitrogen. Journal of Chemical Physics. volum 148:064106 (6).
Academic article

2017

Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2017) Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles. Journal of Physical Chemistry A. volum 121 (5).
Academic article
Høyvik, Ida-Marie; Heilemann Myhre, Rolf; Koch, Henrik. (2017) Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models. Journal of Chemical Physics. volum 146 (14).
Academic article
J. A. Wolf, Thomas; Heilemann Myhre, Rolf; P. Cryan, James; Coriani, Sonia; Squibb, Richard; Battistoni, Andrea; Berrah, Nora; Bostedt, Christoph; Bucksbaum, Phil; Coslovich, Giacomo; Feifel, Raimund; J. Gaffney, Kelly; Grilj, Jakob; Martinez, Todd J.; Miyabe, Shungo; Moeller, Stefan P.; Mucke, Melanie; Natan, Adi; Obaid, Razid. (2017) Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption. Nature Communications. volum 8 (1).
Academic article
Kjønstad, Eirik Fadum; Heilemann Myhre, Rolf; Martinez, Todd J.; Koch, Henrik. (2017) Crossing conditions in coupled cluster theory. Journal of Chemical Physics. volum 147 (16).
Academic article
Kjønstad, Eirik Fadum; Koch, Henrik. (2017) Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics. The Journal of Physical Chemistry Letters. volum 8 (19).
Academic article
Sæther, Sandra; Kjærgaard, Thomas; Koch, Henrik; Høyvik, Ida-Marie. (2017) Density-Based Multilevel Hartree-Fock Model. Journal of Chemical Theory and Computation. volum 13 (11).
Academic article
Vinje, Jakob; Falck, Merete; Mazzola, Federico; Cooil, Simon Phillip; Koch, Henrik; Høyvik, Ida-Marie; Wells, Justin. (2017) Tautomerization of thymine using ultraviolet light. Langmuir. volum 33 (38).
Academic article

2016

Haghdani, Shokouh; Gautun, Odd Reidar; Koch, Henrik; Åstrand, Per-Olof. (2016) Optical Rotation Calculations for a Set of Pyrrole Compounds. Journal of Physical Chemistry A. volum 120.
Academic article
Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2016) Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides, and Esters. Journal of Physical Chemistry A. volum 120 (40).
Academic article
Haghdani, Shokouh; Åstrand, Per-Olof; Koch, Henrik. (2016) Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence. Journal of Chemical Theory and Computation. volum 12.
Academic article
Heilemann Myhre, Rolf; Coriani, Sonia; Koch, Henrik. (2016) Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory. Journal of Chemical Theory and Computation. volum 12 (6).
Academic article
Heilemann Myhre, Rolf; Koch, Henrik. (2016) The multilevel CC3 coupled cluster model. Journal of Chemical Physics. volum 145:044111 (4).
Academic article
Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2016) Potential Energy Surfaces and Charge Transfer of PAH-Sodium-PAH Complexes. ChemPhysChem. volum 17 (18).
Academic article
Hjertenæs, Eirik; Nguyen, Anh Quynh Ngoc; Koch, Henrik. (2016) A ReaxFF force field for sodium intrusion in graphitic cathodes. Physical Chemistry, Chemical Physics - PCCP. volum 18 (46).
Academic article
Hjertenæs, Eirik; Trinh, Thuat; Koch, Henrik. (2016) Chemically accurate energy barriers of small gas molecules in through hexagonal water rings. Physical Chemistry, Chemical Physics - PCCP. volum 18.
Academic article

2015

Coriani, Sonia; Koch, Henrik. (2015) Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework. Journal of Chemical Physics. volum 143 (18).
Academic article
Mehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; van Erp, Titus Sebastiaan; Koch, Henrik; Åstrand, Per-Olof; Trinh, Thuat; Grimes, Brian Arthur. (2015) Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. Journal of Physical Chemistry A. volum 119 (40).
Academic article

2014

Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonja; Dahle, Pål; Dalskov, Erik K.; Ekström, Ulf Egil; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca. (2014) The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. volum 4 (3).
Academic article
Egidi, Franco; Segado, Mireia; Koch, Henrik; Cappelli, Chiara; Barone, Vincenzo. (2014) A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule. Journal of Chemical Physics. volum 141 (22).
Academic article
Myhre, Rolf Heilemann; Sanchez De Meras, Alfredo M J; Koch, Henrik. (2014) Multi-level coupled cluster theory. Journal of Chemical Physics. volum 141 (22).
Academic article

2013

Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2013) Assessment of density functionals for van der Waals complexes of sodium and benzene. Molecular Physics. volum 111 (9-11).
Academic article
Myhre, Rolf Heilemann; de Merás, Alfredo Sánchez; Koch, Henrik. (2013) The extended CC2 model ECC2. Molecular Physics. volum 111 (9-11).
Academic article

2011

Cacheiro, Javier Lopez; Pedersen, Thomas Bondo; Fernández, Berta; Sánchez de Merás, Alfredo; Koch, Henrik. (2011) The CCSD(T) model with Cholesky decomposition of orbital energy denominators. International Journal of Quantum Chemistry. volum 111 (2).
Academic article

Journal publications

Kjønstad, Eirik Fadum; Koch, Henrik. (2023) Communication: Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model. Journal of Chemical Physics. volum 158 (16).
Academic article
Romanelli, Marco; Riso, Rosario Roberto; Haugland, Tor S.; Ronca, Enrico; Corni, Stefano; Koch, Henrik. (2023) Effective Single-Mode Methodology for Strongly Coupled Multimode Molecular-Plasmon Nanosystems. Nano Letters.
Academic article
Fedotov, Daniil; Paul, Alexander Christian; Koch, Henrik; Santoro, Fabrizio; Coriani, Sonia; Improta, Roberto. (2022) Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study. Physical Chemistry, Chemical Physics - PCCP. volum 24 (8).
Academic article
Folkestad, Sarai Dery; Matveeva, Regina; Høyvik, Ida-Marie; Koch, Henrik. (2022) Implementation of Occupied and Virtual Edmiston-Ruedenberg Orbitals Using Cholesky Decomposed Integrals. Journal of Chemical Theory and Computation. volum 18 (8).
Academic article
Giovannini, Tommaso; Koch, Henrik. (2022) Fragment Localized Molecular Orbitals. Journal of Chemical Theory and Computation. volum 18 (8).
Academic article
Giovannini, Tommaso; Marrazzini, Gioia; Scavino, Marco; Koch, Henrik; Cappelli, Chiara. (2022) Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems. Journal of Chemical Theory and Computation.
Academic article
Goletto, Linda; Gómez, Sara; Andersen, Josefine H.; Koch, Henrik; Giovannini, Tommaso. (2022) Linear response properties of solvated systems: a computational study. Physical Chemistry, Chemical Physics - PCCP.
Academic article
Moitra, Torsha; Paul, Alexander Christian; Decleva, Piero; Koch, Henrik; Coriani, Sonia. (2022) Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum. Physical Chemistry, Chemical Physics - PCCP. volum 24 (14).
Academic article
Paul, Alexander Christian; Folkestad, Sarai Dery; Myhre, Rolf Heilemann; Koch, Henrik. (2022) Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3. Journal of Chemical Theory and Computation. volum 18 (9).
Academic article
Riso, Rosario Roberto; Haugland, Tor S.; Ronca, Enrico; Koch, Henrik. (2022) Molecular orbital theory in cavity QED environments. Nature Communications. volum 13 (1).
Academic article
Riso, Rosario Roberto; Haugland, Tor S.; Ronca, Enrico; Koch, Henrik. (2022) On the characteristic features of ionization in QED environments. Journal of Chemical Physics.
Academic article
Schnack-Petersen, Anna Kristina; Koch, Henrik; Coriani, Sonia; Kjønstad, Eirik Fadum. (2022) Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals. Journal of Chemical Physics. volum 156 (24).
Academic article
Skeidsvoll, Andreas Sæther; Moitra, Torsha; Balbi, Alice; Paul, Alexander Christian; Coriani, Sonia; Koch, Henrik. (2022) Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory. Physical Review A (PRA). volum 105 (2).
Academic article
Fedotov, Daniil; Paul, Alexander Christian; Posocco, Paolo; Santoro, Fabrizio; Garavelli, Marco; Koch, Henrik; Coriani, Sonia; Improta, Roberto. (2021) Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods. Journal of Chemical Theory and Computation. volum 17 (3).
Academic article
Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Goletto, Linda; Koch, Henrik. (2021) Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems. Journal of Chemical Theory and Computation. volum 17.
Academic article
Fregoni, Jacopo; Haugland, Tor S.; Pipolo, Silvio; Giovannini, Tommaso; Koch, Henrik; Corni, Stefano. (2021) Strong Coupling between Localized Surface Plasmons and Molecules by Coupled Cluster Theory. Nano Letters. volum 21 (15).
Academic article
Goletto, Linda; Kjønstad, Eirik Fadum; Folkestad, Sarai D.; Høyvik, Ida-Marie; Koch, Henrik. (2021) Linear-Scaling Implementation of Multilevel Hartree-Fock Theory. Journal of Chemical Theory and Computation.
Academic article
Gulania, Sahil; Kjønstad, Eirik Fadum; Stanton, John F.; Koch, Henrik; Krylov, Anna I.. (2021) Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks. Journal of Chemical Physics. volum 154 (11).
Academic article
Hohenstein, Edward G; Yu, Jimmy; Bannwarth, Christoph; Holmgaard List, Nanna; Paul, Alexander Christian; Folkestad, Sarai Dery; Koch, Henrik; Martinez, Todd J.. (2021) Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory. Journal of Chemical Theory and Computation.
Academic article
Hutcheson, Anders; Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik; Høyvik, Ida-Marie. (2021) Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models. Journal of Computational Chemistry. volum 42 (20).
Academic article
Marrazzini, Gioia; Giovannini, Tommaso; Scavino, Marco; Egidi, Franco; Cappelli, Chiara; Koch, Henrik. (2021) Multilevel Density Functional Theory. Journal of Chemical Theory and Computation. volum 17 (2).
Academic article
Matveeva, Regina; Erichsen, Merete Falck; Koch, Henrik; Høyvik, Ida-Marie. (2021) The effect of midbond functions on interaction energies computed using MP2 and CCSD(T). Journal of Computational Chemistry.
Academic article
Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik. (2021) New and efficient implementation of CC3. Journal of Chemical Theory and Computation. volum 17.
Academic article
Haugland, Tor Strømsem; Schäfer, Christian; Ronca, Enrico; Rubio, Angel; Koch, Henrik. (2021) Intermolecular interactions in optical cavities: An ab initio QED study. Journal of Chemical Physics. volum 154.
Academic article
Wolf, Thomas J. A.; Paul, Alexander Christian; Folkestad, Sarai Dery; Myhre, Rolf Heilemann; Cryan, James P.; Berrah, Nora; Bucksbaum, Philip H.; Coriani, Sonia; Coslovich, Giacomo; Feifel, Raimund; Martinez, Todd J.; Moeller, Stefan P.; Mucke, Melanie; Obaid, Razib; Plekan, Oksana; Squibb, Richard; Koch, Henrik; Gühr, Markus. (2021) Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine. Faraday discussions. volum 228.
Academic article
Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Myhre, Rolf Heilemann; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Giovannini, Tommaso; Goletto, Linda; Haugland, Tor Strømsem; Hutcheson, Anders; Høyvik, Ida-Marie; Moitra, Torsha; Paul, Alexander Christian; Scavino, Marco; Skeidsvoll, Andreas Sæther; Tveten, Åsmund; Koch, Henrik. (2020) eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods. Journal of Chemical Physics. volum 152 (18).
Academic article
Folkestad, Sarai Dery; Koch, Henrik. (2020) Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations. Journal of Chemical Theory and Computation. volum 16 (11).
Academic article
Giovannini, Tommaso; Koch, Henrik. (2020) Energy-Based Molecular Orbital Localization in a Specific Spatial Region. Journal of Chemical Theory and Computation. volum 17 (1).
Academic article
Haugland, Tor S.; Enrico, Ronca; Kjønstad, Eirik Fadum; Rubio, Angel; Koch, Henrik. (2020) Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States. Physical Review X.
Academic article
Kjønstad, Eirik Fadum; Folkestad, Sarai Dery; Koch, Henrik. (2020) Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations. Journal of Chemical Physics. volum 153 (1).
Academic article
Kjønstad, Eirik Fadum; Koch, Henrik. (2020) Biorthonormal Formalism for Nonadiabatic Coupled Cluster Dynamics. Journal of Chemical Theory and Computation. volum 17 (1).
Academic article
Skeidsvoll, Andreas Sæther; Balbi, Alice; Koch, Henrik. (2020) Time-dependent coupled-cluster theory for ultrafast transient-absorption spectroscopy. Physical Review A (PRA). volum 102 (2).
Academic article
Torsha, Moitra; Aurora, Ponzi; Koch, Henrik; Coriani, Sonia; Decleva, Piero. (2020) Accurate Description of Photoionization Dynamical Parameters. The Journal of Physical Chemistry Letters. volum 11 (13).
Academic article
Carbone, Johanna P; Cheng, Lan; Myhre, Rolf Heilemann; Matthews, Devin A; Koch, Henrik; Coriani, Sonia. (2019) An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets. Advances in Quantum Chemistry. volum 79.
Academic article
Faber, Rasmus; Kjønstad, Eirik Fadum; Koch, Henrik; Coriani, Sonia. (2019) Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges. Journal of Chemical Physics. volum 151 (14).
Academic article
Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik. (2019) An efficient algorithm for Cholesky decomposition of electron repulsion integrals. Journal of Chemical Physics. volum 150 (19).
Academic article
Folkestad, Sarai Dery; Koch, Henrik. (2019) Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbital. Journal of Chemical Theory and Computation.
Academic article
Kjønstad, Eirik Fadum; Koch, Henrik. (2019) An Orbital Invariant Similarity Constrained Coupled Cluster Model. Journal of Chemical Theory and Computation. volum 15 (10).
Academic article
Myhre, Rolf Heilemann; Coriani, Sonia; Koch, Henrik. (2019) X-ray and UV spectra of glycine within coupled cluster linear response theory. Journal of Physical Chemistry A. volum 123 (45).
Academic article
Wolf, Thomas J. A.; Parrish, Robert M; Myhre, Rolf Heilemann; Martinez, Todd J.; Koch, Henrik; Gühr, Marcus. (2019) Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy. Journal of Physical Chemistry A. volum 123 (32).
Academic article
Fales, B Scott; Seritan, Stefan; Settje, Nick F; Levine, Benjamin G; Koch, Henrik; Martinez, Todd J.. (2018) Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction. Journal of Chemical Theory and Computation. volum 14 (8).
Academic article
Heilemann Myhre, Rolf; Wolf, Thomas J.A.; Cheng, Lan; Nandi, Saikat; Coriani, Sonia; Gühr, Marcus; Koch, Henrik. (2018) A theoretical and experimental benchmark study of core-excited states in nitrogen. Journal of Chemical Physics. volum 148:064106 (6).
Academic article
Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2017) Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles. Journal of Physical Chemistry A. volum 121 (5).
Academic article
Høyvik, Ida-Marie; Heilemann Myhre, Rolf; Koch, Henrik. (2017) Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models. Journal of Chemical Physics. volum 146 (14).
Academic article
J. A. Wolf, Thomas; Heilemann Myhre, Rolf; P. Cryan, James; Coriani, Sonia; Squibb, Richard; Battistoni, Andrea; Berrah, Nora; Bostedt, Christoph; Bucksbaum, Phil; Coslovich, Giacomo; Feifel, Raimund; J. Gaffney, Kelly; Grilj, Jakob; Martinez, Todd J.; Miyabe, Shungo; Moeller, Stefan P.; Mucke, Melanie; Natan, Adi; Obaid, Razid. (2017) Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption. Nature Communications. volum 8 (1).
Academic article
Kjønstad, Eirik Fadum; Heilemann Myhre, Rolf; Martinez, Todd J.; Koch, Henrik. (2017) Crossing conditions in coupled cluster theory. Journal of Chemical Physics. volum 147 (16).
Academic article
Kjønstad, Eirik Fadum; Koch, Henrik. (2017) Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics. The Journal of Physical Chemistry Letters. volum 8 (19).
Academic article
Sæther, Sandra; Kjærgaard, Thomas; Koch, Henrik; Høyvik, Ida-Marie. (2017) Density-Based Multilevel Hartree-Fock Model. Journal of Chemical Theory and Computation. volum 13 (11).
Academic article
Vinje, Jakob; Falck, Merete; Mazzola, Federico; Cooil, Simon Phillip; Koch, Henrik; Høyvik, Ida-Marie; Wells, Justin. (2017) Tautomerization of thymine using ultraviolet light. Langmuir. volum 33 (38).
Academic article
Haghdani, Shokouh; Gautun, Odd Reidar; Koch, Henrik; Åstrand, Per-Olof. (2016) Optical Rotation Calculations for a Set of Pyrrole Compounds. Journal of Physical Chemistry A. volum 120.
Academic article
Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2016) Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides, and Esters. Journal of Physical Chemistry A. volum 120 (40).
Academic article
Haghdani, Shokouh; Åstrand, Per-Olof; Koch, Henrik. (2016) Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence. Journal of Chemical Theory and Computation. volum 12.
Academic article
Heilemann Myhre, Rolf; Coriani, Sonia; Koch, Henrik. (2016) Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory. Journal of Chemical Theory and Computation. volum 12 (6).
Academic article
Heilemann Myhre, Rolf; Koch, Henrik. (2016) The multilevel CC3 coupled cluster model. Journal of Chemical Physics. volum 145:044111 (4).
Academic article
Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2016) Potential Energy Surfaces and Charge Transfer of PAH-Sodium-PAH Complexes. ChemPhysChem. volum 17 (18).
Academic article
Hjertenæs, Eirik; Nguyen, Anh Quynh Ngoc; Koch, Henrik. (2016) A ReaxFF force field for sodium intrusion in graphitic cathodes. Physical Chemistry, Chemical Physics - PCCP. volum 18 (46).
Academic article
Hjertenæs, Eirik; Trinh, Thuat; Koch, Henrik. (2016) Chemically accurate energy barriers of small gas molecules in through hexagonal water rings. Physical Chemistry, Chemical Physics - PCCP. volum 18.
Academic article
Coriani, Sonia; Koch, Henrik. (2015) Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework. Journal of Chemical Physics. volum 143 (18).
Academic article
Mehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; van Erp, Titus Sebastiaan; Koch, Henrik; Åstrand, Per-Olof; Trinh, Thuat; Grimes, Brian Arthur. (2015) Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. Journal of Physical Chemistry A. volum 119 (40).
Academic article
Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonja; Dahle, Pål; Dalskov, Erik K.; Ekström, Ulf Egil; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca. (2014) The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. volum 4 (3).
Academic article
Egidi, Franco; Segado, Mireia; Koch, Henrik; Cappelli, Chiara; Barone, Vincenzo. (2014) A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule. Journal of Chemical Physics. volum 141 (22).
Academic article
Myhre, Rolf Heilemann; Sanchez De Meras, Alfredo M J; Koch, Henrik. (2014) Multi-level coupled cluster theory. Journal of Chemical Physics. volum 141 (22).
Academic article
Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2013) Assessment of density functionals for van der Waals complexes of sodium and benzene. Molecular Physics. volum 111 (9-11).
Academic article
Myhre, Rolf Heilemann; de Merás, Alfredo Sánchez; Koch, Henrik. (2013) The extended CC2 model ECC2. Molecular Physics. volum 111 (9-11).
Academic article
Cacheiro, Javier Lopez; Pedersen, Thomas Bondo; Fernández, Berta; Sánchez de Merás, Alfredo; Koch, Henrik. (2011) The CCSD(T) model with Cholesky decomposition of orbital energy denominators. International Journal of Quantum Chemistry. volum 111 (2).
Academic article
de Meras, AMJS; Koch, Henrik; Cuesta, IG; Boman, Linus. (2010) Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations. Journal of Chemical Physics. volum 132 (20).
Academic article
Boman, Mats Linus Henrik; Koch, Henrik. (2009) Coupled Cluster Response Theory in Parameter Subspaces. International Journal of Quantum Chemistry. volum 109 (4).
Academic article
Aquilante, F; Pedersen, TB; Lindh, R; Roos, BO; De Meras, AS; Koch, Henrik. (2008) Accurate ab initio density fitting for multiconfigurational self-consistent field methods. Journal of Chemical Physics. volum 129.
Academic article
Koch, Henrik; Boman, Linus; Sanchez de Meras, Alfredo. (2008) Methods specific Cholesky decomposition: Coulomb and exchange. Journal of Chemical Physics. volum 129.
Academic article
Pedersen, Thomas Bondo; Sánchez de Merá, Alfredo MJ; Koch, Henrik. (2004) Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decomposition. Journal of Chemical Physics. volum 120 (19).
Academic article

PRODUKT

Koch, Henrik; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Folkestad, Sarai Dery; Giovannini, Tommaso; Goletto, Linda; Haugland, Tor Strømsem; Hutcheson, Anders; Høyvik, Ida-Marie; Kjønstad, Eirik Fadum; Moitra, Torsha; Myhre, Rolf Heilemann; Paul, Alexander Christian; Roet, Sander; Scavino, Marco; Skeidsvoll, Andreas Sæther; Tveten, Åsmund. (2020) eT - an electronic structure program. https://gitlab.com/eT-program/eT, https://gitlab.com/eT-program/eT. 2020.
Software

Teaching

Courses

Media

2019

Academic lecture

Folkestad, Sarai Dery; Koch, Henrik. (2019) Performance of MLCC2 and MLCCSD. NKS Quantum Chemistry Meeting ; 2019-10-08 - 2019-10-09.

2018

Academic lecture

Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik. (2018) Efficient Cholesky decomposition algorithms for multilevel methods. Methods and Algorithms in Quantum Chemistry . Department of Chemistry, Aarhus Universitet; Aarhus. 2018-12-13 - 2018-12-15.

2017

Poster

Folkestad, Sarai Dery; Høyvik, Ida-Marie; Koch, Henrik. (2017) Multilevel coupled cluster theory for valence and core excited states. 11th Triennial Congress of the World Association of Theoretical and Computational Chemistry ; 2017-08-27 - 2017-09-01.
Interview

Koch, Henrik. (2017) A Single Electron's Tiny Leap Sets Off 'Molecular Sunscreen' Response. Newswise.com [Internett]. 2017-06-22.

2016

Poster

Coriani, Sonia; Cukras, Janusz; Myhre, Rolf Heilemann; Koch, Henrik. (2016) Coupled Cluster Studies of Photoionization, Photodetach- ment and X-ray Photoabsorption. Photoionization & Photodetachment Gordon Research Conference . Katharine L. Reid; Renaissance Tuscany Il Ciocco Lucca (Barga), Italy. 2016-02-07 - 2016-02-12.
Poster

Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2016) Implicit and Explicit Solvent Effects on Optical Rotation for Molecules with Internal Hydrogen Bonds. 6th EuCheMs Chemistry Congress . EuCheMS and ANQUE; Sevilla. 2016-09-11 - 2016-09-15.
Poster

Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2016) Optical Rotation Calculations for a Group of Fluorinated Alcohols and Amines. 17th Tetrahedron Symposium . ELSEVIER; Sitges-Barcelona. 2016-06-28 - 2017-07-01.
Poster

Wolf, Thomas J. A.; Battistoni, Andrea; Berrah, Nora; Bucksbaum, Philip H.; Coffee, Ryan; Coriani, Sonia; Coslovich, Giacomo; Cryan, James P.; Feifel, Raimund; Gaffney, Kelly; Grilj, Jakob; Koch, Henrik; Martinez, Todd J.; Moeller, S. P.; Mucke, Melanie; Myhre, Rolf Heilemann; Natan, Adi; Obaid, Razib; Osipov, Timur. (2016) Elucidating the photoprotection mechanism of thymine by transient NEXAFS spectroscopy in the gas phase. Photoionization & Photodetachment Gordon Research Conference . Katharine L. Reid; Renaissance Tuscany Il Ciocco Lucca (Barga), Italy. 2016-02-07 - 2016-02-12.

2015

Academic lecture

Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2015) Optical Rotation Calculations of Fluorinated Alcohols and Amines. Annual Meeting in Quantum and Computational Chemistry . Norsk Kjemisk Selskap (NKS); Bergen. 2015-06-29 - 2015-06-30.
Poster

Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2015) Optical Rotation Calculations of Fluorinated Alcohols and Amines: The Role of Basis Set Convergence. 10th European Conference on Computational Chemistry (EuCO-CC 2015) . EuCheMS; Fulda. 2015-08-31 - 2015-09-03.

2014

Academic lecture

Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2014) Atomistic simulations in DuraMat. Project Meeting . DuraMat; NTNU. 2014-05-22 - 2014-05-22.
Academic lecture

Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2014) DFT calculations of sodium-PAH van der Waals-complexes. Project Meeting . DuraMat; NTNU. 2014-10-28 - 2014-10-28.
Poster

Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2014) Quantum chemical investigation of sodium diffusion through graphite. MOLEC 2014, European Conference on the Dynamics of Molecular Systems . Göteborgs Universitet; Göteborg. 2014-08-24 - 2014-08-29.
Poster

Skjelbred, Kristin Marie; Myhre, Rolf Heilemann; Koch, Henrik; de Merás, Alfredo Sánchez. (2014) MLCC - Multi Level Coupled Cluster Theory. Norsk kjemisk selskaps landsmøte . Norsk kjemisk selskap; Lillestrøm. 2014-10-29 - 2014-10-30.

2013

Lecture

Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2013) Atomic simulations in DuraMat. DuraMat group meeting . Elkem Carbon; Kristiansand. 2013-09-24 - 2013-09-25.
Poster

Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2013) Quantum chemical investigations of sodium diffusion through graphite. Very Accurate and Large Computations and Applications . Centre for Theoretical and Computational Chemistry; Fevik. 2013-06-09 - 2013-06-12.
Lecture

Koch, Henrik. (2013) New aspects in multi-level coupled cluster theory. Invited Presentation . ICMOL, University of Valencia; Valencia. 2013-07-24 - 2013-07-24.
Lecture

Koch, Henrik. (2013) Second quantization based methods in quantum chemistry I,II,III. Invited Presentation . Scuola Normale Superiore; Pisa. 2013-01-20 - 2013-01-30.
Academic lecture

Koch, Henrik; Myhre, Rolf Heilemann; Hjertenæs, Eirik; Sánchez de Merás, Alfredo. (2013) Multi-level Coupled Cluster Models. VALCA2013-Very accurate and large computations and applications 2013 . CTCC; Strand Hotel Fevik, Norway. 2013-06-09 - 2013-06-12.

2012

Academic lecture

Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2012) Benchmark data and DFT evaluation for sodium-graphite interactions: DFT in DuraMat. Norwegian Chemical Society - Annual meeting in the computational chemistry . NKS; Hamn på Senja. 2012-06-12 - 2012-06-13.
Poster

Hjertenæs, Eirik; Koch, Henrik. (2012) Non-orthogonal Slater Determinants - NOSD. Sostrup Summer School in Quantum Chemistry and Molecular Properties . Aarhus University; Ry. 2012-07-01 - 2012-07-13.
Academic lecture

Koch, Henrik. (2012) Reduced scaling electronic structure methods using Cholesky decomposition. Invited talk . Prof(Dr) RAMASAMI Ponnadurai; University of Mauritius. 2012-01-17 - 2012-01-17.

Språkvelger

Henrik Koch

Henrik Koch

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2015

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