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Thomas Bondo Pedersen
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Journal Articles

Multidimensional quantum dynamics with explicitly correlated Gaussian wave packets using Rothe’s method

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Simon Elias Schrader, Thomas Bondo Pedersen, Simen Kvaal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024109 (2025)
https://doi.org/10.1063/5.0247732
Published: January 2025
View article titled, Multidimensional quantum dynamics with explicitly correlated Gaussian wave packets using Rothe’s method
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Journal Articles

Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets

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Simon Elias Schrader, Håkon Emil Kristiansen, Thomas Bondo Pedersen, Simen Kvaal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044105 (2024)
https://doi.org/10.1063/5.0213576
Published: July 2024
View article titled, Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets
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Journal Articles

Magnetic optical rotation from real-time simulations in finite magnetic fields

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Benedicte Sverdrup Ofstad, Meilani Wibowo-Teale, Håkon Emil Kristiansen, Einar Aurbakken, Marios Petros Kitsaras, Øyvind Sigmundson Schøyen, Eirill Hauge, Tom J. P. Irons, Simen Kvaal, Stella Stopkowicz, Andrew M. Wibowo-Teale, Thomas Bondo Pedersen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204109 (2023)
https://doi.org/10.1063/5.0171927
Published: November 2023
View article titled, Magnetic optical rotation from real-time simulations in finite magnetic fields
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Includes: Supplementary data
Journal Articles

Adiabatic extraction of nonlinear optical properties from real-time time-dependent electronic-structure theory

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Benedicte Sverdrup Ofstad, Håkon Emil Kristiansen, Einar Aurbakken, Øyvind Sigmundson Schøyen, Simen Kvaal, Thomas Bondo Pedersen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 154102 (2023)
https://doi.org/10.1063/5.0145521
Published: April 2023
View article titled, Adiabatic extraction of nonlinear optical properties from real-time time-dependent electronic-structure theory
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Includes: Supplementary data
Journal Articles

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

Open Access
Jógvan Magnus Haugaard Olsen, Simen Reine, Olav Vahtras, Erik Kjellgren, Peter Reinholdt, Karen Oda Hjorth Dundas, Xin Li, Janusz Cukras, Magnus Ringholm, Erik D. Hedegård, Roberto Di Remigio, Nanna H. List, Rasmus Faber, Bruno Nunes Cabral Tenorio, Radovan Bast, Thomas Bondo Pedersen, Zilvinas Rinkevicius, Stephan P. A. Sauer, Kurt V. Mikkelsen, Jacob Kongsted, Sonia Coriani, Kenneth Ruud, Trygve Helgaker, Hans Jørgen Aa. Jensen, Patrick Norman
Journal: The Journal of Chemical Physics
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
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Journal Articles

Numerical stability of time-dependent coupled-cluster methods for many-electron dynamics in intense laser pulses

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Håkon Emil Kristiansen, Øyvind Sigmundson Schøyen, Simen Kvaal, Thomas Bondo Pedersen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 071102 (2020)
https://doi.org/10.1063/1.5142276
Published: February 2020
View article titled, Numerical stability of time-dependent coupled-cluster methods for many-electron dynamics in intense laser pulses
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Includes: Supplementary data
Journal Articles

Symplectic integration and physical interpretation of time-dependent coupled-cluster theory

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Thomas Bondo Pedersen, Simen Kvaal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 144106 (2019)
https://doi.org/10.1063/1.5085390
Published: April 2019
View article titled, Symplectic integration and physical interpretation of time-dependent coupled-cluster theory
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Journal Articles

Analytical gradients of the state-average complete active space self-consistent field method with density fitting

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Mickaël G. Delcey, Thomas Bondo Pedersen, Francesco Aquilante, Roland Lindh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 044110 (2015)
https://doi.org/10.1063/1.4927228
Published: July 2015
View article titled, Analytical gradients of the state-average complete active space self-consistent field method with density fitting
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Journal Articles

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

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Mickaël G. Delcey, Leon Freitag, Thomas Bondo Pedersen, Francesco Aquilante, Roland Lindh, Leticia González
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 174103 (2014)
https://doi.org/10.1063/1.4873349
Published: May 2014
View article titled, Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex
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Journal Articles

Communication: Analytic gradients in the random-phase approximation

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Johannes Rekkedal, Sonia Coriani, Maria Francesca Iozzi, Andrew M. Teale, Trygve Helgaker, Thomas Bondo Pedersen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 081101 (2013)
https://doi.org/10.1063/1.4819399
Published: August 2013
View article titled, Communication: Analytic gradients in the random-phase approximation
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Journal Articles

Systematic truncation of the virtual space in multiconfigurational perturbation theory

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Francesco Aquilante, Tanya Kumanova Todorova, Laura Gagliardi, Thomas Bondo Pedersen, Björn Olof Roos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 131, 034113 (2009)
https://doi.org/10.1063/1.3157463
Published: July 2009
View article titled, Systematic truncation of the virtual space in multiconfigurational perturbation theory
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Journal Articles

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

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Francesco Aquilante, Laura Gagliardi, Thomas Bondo Pedersen, Roland Lindh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 130, 154107 (2009)
https://doi.org/10.1063/1.3116784
Published: April 2009
View article titled, Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
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Includes: Supplementary data
Journal Articles

On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution

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Thomas Bondo Pedersen, Jacob Kongsted, T. Daniel Crawford, Kenneth Ruud
Journal: The Journal of Chemical Physics
J. Chem. Phys. 130, 034310 (2009)
https://doi.org/10.1063/1.3054301
Published: January 2009
View article titled, On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution
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Journal Articles

Analytic derivatives for the Cholesky representation of the two-electron integrals

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Francesco Aquilante, Roland Lindh, Thomas Bondo Pedersen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 129, 034106 (2008)
https://doi.org/10.1063/1.2955755
Published: July 2008
View article titled, Analytic derivatives for the Cholesky representation of the two-electron integrals
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Journal Articles

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

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Francesco Aquilante, Thomas Bondo Pedersen, Roland Lindh, Björn Olof Roos, Alfredo Sánchez de Merás, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 129, 024113 (2008)
https://doi.org/10.1063/1.2953696
Published: July 2008
View article titled, Accurate ab initio density fitting for multiconfigurational self-consistent field methods
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Journal Articles

Unbiased auxiliary basis sets for accurate two-electron integral approximations

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Francesco Aquilante, Roland Lindh, Thomas Bondo Pedersen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 127, 114107 (2007)
https://doi.org/10.1063/1.2777146
Published: September 2007
View article titled, Unbiased auxiliary basis sets for accurate two-electron integral approximations
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Includes: Supplementary data
Journal Articles

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

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Francesco Aquilante, Thomas Bondo Pedersen, Roland Lindh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 126, 194106 (2007)
https://doi.org/10.1063/1.2736701
Published: May 2007
View article titled, Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
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Journal Articles

Fast noniterative orbital localization for large molecules

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Francesco Aquilante, Thomas Bondo Pedersen, Alfredo Sánchez de Merás, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 125, 174101 (2006)
https://doi.org/10.1063/1.2360264
Published: November 2006
View article titled, Fast noniterative orbital localization for large molecules
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Includes: Supplementary data
Journal Articles

Origin invariant approaches to the calculation of two-photon circular dichroism

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Antonio Rizzo, Branislav Jansík, Thomas Bondo Pedersen, Hans Ågren
Journal: The Journal of Chemical Physics
J. Chem. Phys. 125, 064113 (2006)
https://doi.org/10.1063/1.2244562
Published: August 2006
View article titled, Origin invariant approaches to the calculation of two-photon circular dichroism
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Journal Articles

Ab initio potential-energy surface and rovibrational states of the HCN–HCl complex

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Ad van der Avoird, Thomas Bondo Pedersen, Guillaume S. F. Dhont, Berta Fernández, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 124, 204315 (2006)
https://doi.org/10.1063/1.2200345
Published: May 2006
View article titled, Ab initio potential-energy surface and rovibrational states of the HCN–HCl complex
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