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Journal Articles

Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function

Andreas Erbs Hillers-Bendtsen, Magnus Bukhave Johansen, Theo Juncker von Buchwald, Kurt V. Mikkelsen, Jeppe Olsen, Poul Jørgensen, Trygve Helgaker

J. Chem. Phys. 162, 024114 (2025)

https://doi.org/10.1063/5.0236908

Published: January 2025

View article titled, Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function

Journal Articles

Non-adiabatic coupling matrix elements in a magnetic field: Geometric gauge dependence and Berry phase

Tanner Culpitt, Erik I. Tellgren, Laurens D. M. Peters, Trygve Helgaker

J. Chem. Phys. 161, 184109 (2024)

https://doi.org/10.1063/5.0229854

Published: November 2024

View article titled, Non-adiabatic coupling matrix elements in a magnetic field: Geometric gauge dependence and Berry phase

Journal Articles

Exchange-only virial relation from the adiabatic connection

Andre Laestadius, Mihály A. Csirik, Markus Penz, Nicolas Tancogne-Dejean, Michael Ruggenthaler, Angel Rubio, Trygve Helgaker

J. Chem. Phys. 160, 084115 (2024)

https://doi.org/10.1063/5.0184934

Published: February 2024

View article titled, Exchange-only virial relation from the adiabatic connection

Journal Articles

Molecular vibrations in the presence of velocity-dependent forces

Erik I. Tellgren, Tanner Culpitt, Laurens D. M. Peters, Trygve Helgaker

J. Chem. Phys. 158, 124124 (2023)

https://doi.org/10.1063/5.0139684

Published: March 2023

View article titled, Molecular vibrations in the presence of velocity-dependent forces

Journal Articles

Time-dependent nuclear-electronic orbital Hartree–Fock theory in a strong uniform magnetic field

Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren, Trygve Helgaker

J. Chem. Phys. 158, 114115 (2023)

https://doi.org/10.1063/5.0139675

Published: March 2023

View article titled, Time-dependent nuclear-electronic orbital Hartree–Fock theory in a strong uniform magnetic field

Includes: Supplementary data

Journal Articles

Magnetic-translational sum rule and approximate models of the molecular Berry curvature

Laurens D. M. Peters, Tanner Culpitt, Erik I. Tellgren, Trygve Helgaker

J. Chem. Phys. 157, 134108 (2022)

https://doi.org/10.1063/5.0112943

Published: October 2022

View article titled, Magnetic-translational sum rule and approximate models of the molecular Berry curvature

Journal Articles

Molecular dynamics of linear molecules in strong magnetic fields

Laurenz Monzel, Ansgar Pausch, Laurens D. M. Peters, Erik I. Tellgren, Trygve Helgaker, Wim Klopper

J. Chem. Phys. 157, 054106 (2022)

https://doi.org/10.1063/5.0097800

Published: August 2022

View article titled, Molecular dynamics of linear molecules in strong magnetic fields

Journal Articles

Revealing the exotic structure of molecules in strong magnetic fields

Miles J. Pemberton, Tom J. P. Irons, Trygve Helgaker, Andrew M. Teale

J. Chem. Phys. 156, 204113 (2022)

https://doi.org/10.1063/5.0092520

Published: May 2022

View article titled, Revealing the exotic structure of molecules in strong magnetic fields

Includes: Supplementary data

Journal Articles

Analytic calculation of the Berry curvature and diagonal Born–Oppenheimer correction for molecular systems in uniform magnetic fields

Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren, Trygve Helgaker

J. Chem. Phys. 156, 044121 (2022)

https://doi.org/10.1063/5.0079304

Published: January 2022

View article titled, Analytic calculation of the Berry curvature and diagonal Born–Oppenheimer correction for molecular systems in uniform magnetic fields

Journal Articles

Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields

Laurens D. M. Peters, Tanner Culpitt, Laurenz Monzel, Erik I. Tellgren, Trygve Helgaker

J. Chem. Phys. 155, 024105 (2021)

https://doi.org/10.1063/5.0056235

Published: July 2021

View article titled, Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields

Includes: Supplementary data

Journal Articles

Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature

Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren, Trygve Helgaker

J. Chem. Phys. 155, 024104 (2021)

https://doi.org/10.1063/5.0055388

Published: July 2021

View article titled, Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature

Includes: Supplementary data

Journal Articles

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

J. Chem. Phys. 152, 214115 (2020)

https://doi.org/10.1063/1.5144298

Published: June 2020

View article titled, Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Journal Articles

Erratum: “GW quasiparticle energies of atoms in strong magnetic fields” [J. Chem. Phys. 150, 214112 (2019)]

Christof Holzer, Andrew M. Teale, Florian Hampe, Stella Stopkowicz, Trygve Helgaker, Wim Klopper

J. Chem. Phys. 151, 069902 (2019)

https://doi.org/10.1063/1.5120100

Published: August 2019

View article titled, Erratum: “GW quasiparticle energies of atoms in strong magnetic fields” [J. Chem. Phys. 150, 214112 (2019)]

Journal Articles

GW quasiparticle energies of atoms in strong magnetic fields

Christof Holzer, Andrew M. Teale, Florian Hampe, Stella Stopkowicz, Trygve Helgaker, Wim Klopper

J. Chem. Phys. 150, 214112 (2019)

https://doi.org/10.1063/1.5093396

Published: June 2019

View article titled, GW quasiparticle energies of atoms in strong magnetic fields

Includes: Supplementary data

Journal Articles

A computational quantum-mechanical model of a molecular magnetic trap

Ludwik Adamowicz, Monika Stanke, Erik Tellgren, Trygve Helgaker

J. Chem. Phys. 149, 244112 (2018)

https://doi.org/10.1063/1.5055767

Published: December 2018

View article titled, A computational quantum-mechanical model of a molecular magnetic trap

Journal Articles

Generalized Kohn–Sham iteration on Banach spaces

Andre Laestadius, Markus Penz, Erik I. Tellgren, Michael Ruggenthaler, Simen Kvaal, Trygve Helgaker

J. Chem. Phys. 149, 164103 (2018)

https://doi.org/10.1063/1.5037790

Published: October 2018

View article titled, Generalized Kohn–Sham iteration on Banach spaces

Journal Articles

Bethe–Salpeter correlation energies of atoms and molecules

Christof Holzer, Xin Gui, Michael E. Harding, Georg Kresse, Trygve Helgaker, Wim Klopper

J. Chem. Phys. 149, 144106 (2018)

https://doi.org/10.1063/1.5047030

Published: October 2018

View article titled, Bethe–Salpeter correlation energies of atoms and molecules

Includes: Supplementary data

Journal Articles

Uniform magnetic fields in density-functional theory

Erik I. Tellgren, Andre Laestadius, Trygve Helgaker, Simen Kvaal, Andrew M. Teale

J. Chem. Phys. 148, 024101 (2018)

https://doi.org/10.1063/1.5007300

Published: January 2018

View article titled, Uniform magnetic fields in density-functional theory

Journal Articles

Connections between variation principles at the interface of wave-function and density-functional theories

Tom J. P. Irons, James W. Furness, Matthew S. Ryley, Jan Zemen, Trygve Helgaker, Andrew M. Teale

J. Chem. Phys. 147, 134107 (2017)

https://doi.org/10.1063/1.4985883

Published: October 2017

View article titled, Connections between variation principles at the interface of wave-function and density-functional theories

Journal Articles

Nuclei-selected atomic-orbital response-theory formulation for the calculation of NMR shielding tensors using density-fitting

Chandan Kumar, Thomas Kjærgaard, Trygve Helgaker, Heike Fliegl

J. Chem. Phys. 145, 234108 (2016)

https://doi.org/10.1063/1.4972212

Published: December 2016

View article titled, Nuclei-selected atomic-orbital response-theory formulation for the calculation of NMR shielding tensors using density-fitting

Includes: Supplementary data

NARROW

Topics

Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function

Non-adiabatic coupling matrix elements in a magnetic field: Geometric gauge dependence and Berry phase

Exchange-only virial relation from the adiabatic connection

Molecular vibrations in the presence of velocity-dependent forces

Time-dependent nuclear-electronic orbital Hartree–Fock theory in a strong uniform magnetic field

Magnetic-translational sum rule and approximate models of the molecular Berry curvature

Molecular dynamics of linear molecules in strong magnetic fields

Revealing the exotic structure of molecules in strong magnetic fields

Analytic calculation of the Berry curvature and diagonal Born–Oppenheimer correction for molecular systems in uniform magnetic fields

Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields

Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Erratum: “GW quasiparticle energies of atoms in strong magnetic fields” [J. Chem. Phys. 150, 214112 (2019)]

GW quasiparticle energies of atoms in strong magnetic fields

A computational quantum-mechanical model of a molecular magnetic trap

Generalized Kohn–Sham iteration on Banach spaces

Bethe–Salpeter correlation energies of atoms and molecules

Uniform magnetic fields in density-functional theory

Connections between variation principles at the interface of wave-function and density-functional theories

Nuclei-selected atomic-orbital response-theory formulation for the calculation of NMR shielding tensors using density-fitting

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