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Journal Articles

Cluster perturbation theory. XII. Parallel implementation of variational excitation energy series for the coupled cluster singles and doubles model

Magnus Bukhave Johansen, Theo Juncker von Buchwald, Phillip Gustav Iuel Lunøe Dünweber, Lars Henrik Olsen, Andreas Erbs Hillers-Bendtsen, Frederik Ø. Kjeldal, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen

J. Chem. Phys. 162, 214110 (2025)

https://doi.org/10.1063/5.0271032

Published: June 2025

View article titled, Cluster perturbation theory. XII. Parallel implementation of variational excitation energy series for the coupled cluster singles and doubles model

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

Cluster perturbation theory. X. A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order

Andreas Erbs Hillers-Bendtsen, Frederik Ørsted Kjeldal, Nicolai Machholdt Høyer, Magnus Bukhave Johansen, Theo Juncker von Buchwald, Phillip Gustav Iuel Lunøe Dünweber, Lars Henrik Olsen, Frank Jensen, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen

J. Chem. Phys. 161, 184111 (2024)

https://doi.org/10.1063/5.0234183

Published: November 2024

View article titled, Cluster perturbation theory. X. A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order

Journal Articles

Cluster perturbation theory IX: Perturbation series for the coupled cluster singles and doubles ground state energy

Andreas Erbs Hillers-Bendtsen, Frank Jensen, Kurt V. Mikkelsen, Jeppe Olsen, Poul Jørgensen

J. Chem. Phys. 160, 104108 (2024)

https://doi.org/10.1063/5.0192388

Published: March 2024

View article titled, Cluster perturbation theory IX: Perturbation series for the coupled cluster singles and doubles ground state energy

Journal Articles

A relativistic configuration interaction method with general expansions and initial applications to electronic g-factors

Andreas Nyvang, Jeppe Olsen

J. Chem. Phys. 159, 044102 (2023)

https://doi.org/10.1063/5.0152655

Published: July 2023

View article titled, A relativistic configuration interaction method with general expansions and initial applications to electronic g-factors

Journal Articles

Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations

Andreas Erbs Hillers-Bendtsen, Dmytro Bykov, Ashleigh Barnes, Dmitry Liakh, Hector H. Corzo, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen

J. Chem. Phys. 158, 144111 (2023)

https://doi.org/10.1063/5.0142780

Published: April 2023

View article titled, Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations

Journal Articles

Capabilities and limits of the unitary coupled-cluster approach with generalized two-body cluster operators

Andreas Köhn, Jeppe Olsen

J. Chem. Phys. 157, 124110 (2022)

https://doi.org/10.1063/5.0104815

Published: September 2022

View article titled, Capabilities and limits of the unitary coupled-cluster approach with generalized two-body cluster operators

Includes: Supplementary data

Journal Articles

Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian

Nicolai Machholdt Høyer, Frederik Ørsted Kjeldal, Andreas Erbs Hillers-Bendtsen, Kurt V. Mikkelsen, Jeppe Olsen, Poul Jørgensen

J. Chem. Phys. 157, 024106 (2022)

https://doi.org/10.1063/5.0082583

Published: July 2022

View article titled, Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian

Journal Articles

Cluster perturbation theory. VIII. First order properties for a coupled cluster state

Andreas Erbs Hillers-Bendtsen, Nicolai Machholdt Høyer, Frederik Ørsted Kjeldal, Kurt V. Mikkelsen, Jeppe Olsen, Poul Jørgensen

J. Chem. Phys. 157, 024108 (2022)

https://doi.org/10.1063/5.0082585

Published: July 2022

View article titled, Cluster perturbation theory. VIII. First order properties for a coupled cluster state

Journal Articles

Cluster perturbation theory. VII. The convergence of cluster perturbation expansions

Jeppe Olsen, Andreas Erbs Hillers-Bendtsen, Frederik Ørsted Kjeldal, Nicolai Machholdt Høyer, Kurt V. Mikkelsen, Poul Jørgensen

J. Chem. Phys. 157, 024107 (2022)

https://doi.org/10.1063/5.0082584

Published: July 2022

View article titled, Cluster perturbation theory. VII. The convergence of cluster perturbation expansions

Journal Articles

Convergence patterns and rates in two-state perturbation expansions

Jeppe Olsen, Poul Jørgensen

J. Chem. Phys. 151, 084108 (2019)

https://doi.org/10.1063/1.5110554

Published: August 2019

View article titled, Convergence patterns and rates in two-state perturbation expansions

Journal Articles

Cluster perturbation theory. V. Theoretical foundation for cluster linear target states

Filip Pawłowski, Jeppe Olsen, Poul Jørgensen

J. Chem. Phys. 150, 134112 (2019)

https://doi.org/10.1063/1.5053627

Published: April 2019

View article titled, Cluster perturbation theory. V. Theoretical foundation for cluster linear target states

Journal Articles

Cluster perturbation theory. II. Excitation energies for a coupled cluster target state

Filip Pawłowski, Jeppe Olsen, Poul Jørgensen

J. Chem. Phys. 150, 134109 (2019)

https://doi.org/10.1063/1.5053167

Published: April 2019

View article titled, Cluster perturbation theory. II. Excitation energies for a coupled cluster target state

Journal Articles

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Pablo Baudin, Filip Pawłowski, Dmytro Bykov, Dmitry Liakh, Kasper Kristensen, Jeppe Olsen, Poul Jørgensen

J. Chem. Phys. 150, 134110 (2019)

https://doi.org/10.1063/1.5046935

Published: April 2019

View article titled, Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Includes: Supplementary data

Journal Articles

Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties

Filip Pawłowski, Jeppe Olsen, Poul Jørgensen

J. Chem. Phys. 150, 134111 (2019)

https://doi.org/10.1063/1.5053622

Published: April 2019

View article titled, Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties

Journal Articles

Cluster perturbation theory. I. Theoretical foundation for a coupled cluster target state and ground-state energies

Filip Pawłowski, Jeppe Olsen, Poul Jørgensen

J. Chem. Phys. 150, 134108 (2019)

https://doi.org/10.1063/1.5004037

Published: April 2019

View article titled, Cluster perturbation theory. I. Theoretical foundation for a coupled cluster target state and ground-state energies

Journal Articles

Dynamic correlation for non-orthogonal reference states: Improved perturbational and variational methods

Sven Kähler, Jeppe Olsen

J. Chem. Phys. 149, 144104 (2018)

https://doi.org/10.1063/1.5049706

Published: October 2018

View article titled, Dynamic correlation for non-orthogonal reference states: Improved perturbational and variational methods

Journal Articles

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

Konstantinos D. Vogiatzis, Dongxia Ma, Jeppe Olsen, Laura Gagliardi, Wibe A. de Jong

J. Chem. Phys. 147, 184111 (2017)

https://doi.org/10.1063/1.4989858

Published: November 2017

View article titled, Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

Includes: Supplementary data

Journal Articles

Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces

Sven Kähler, Jeppe Olsen

J. Chem. Phys. 147, 174106 (2017)

https://doi.org/10.1063/1.4999218

Published: November 2017

View article titled, Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces

Journal Articles

Convergence of coupled cluster perturbation theory

Janus J. Eriksen, Kasper Kristensen, Devin A. Matthews, Poul Jørgensen, Jeppe Olsen

J. Chem. Phys. 145, 224104 (2016)

https://doi.org/10.1063/1.4971294

Published: December 2016

View article titled, Convergence of coupled cluster perturbation theory

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Cluster perturbation theory. XII. Parallel implementation of variational excitation energy series for the coupled cluster singles and doubles model

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

Cluster perturbation theory. X. A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order

Cluster perturbation theory IX: Perturbation series for the coupled cluster singles and doubles ground state energy

A relativistic configuration interaction method with general expansions and initial applications to electronic g-factors

Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations

Capabilities and limits of the unitary coupled-cluster approach with generalized two-body cluster operators

Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian

Cluster perturbation theory. VIII. First order properties for a coupled cluster state

Cluster perturbation theory. VII. The convergence of cluster perturbation expansions

Convergence patterns and rates in two-state perturbation expansions

Cluster perturbation theory. V. Theoretical foundation for cluster linear target states

Cluster perturbation theory. II. Excitation energies for a coupled cluster target state

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties

Cluster perturbation theory. I. Theoretical foundation for a coupled cluster target state and ground-state energies

Dynamic correlation for non-orthogonal reference states: Improved perturbational and variational methods

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces

Convergence of coupled cluster perturbation theory

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