Thomas Bondo Pedersen

Professor - Theoretical chemistry
Image of Thomas Bondo Pedersen
Phone +47 22857182
Mobile phone +47 94978990
Room V 234C
Username
Visiting address Sem Sælands vei 26 0371 Oslo
Postal address Postboks 1033 0315 Oslo

 

ORCID iD iconorcid.org/0000-0001-8967-6055

 

Academic interests

  • Development of computational methods in electronic structure theory
  • Ab initio modelling of condensed phases and interfaces using periodic boundary conditions
  • Coupled cluster theory
  • Optical properties of molecules and materials

Teaching

Projects

Background

Tags: Coupled cluster theory, Chemistry, Theoretical chemistry, Modelling and simulation, Quantum chemistry

Publications

  • Pedersen, Thomas Bondo; Kristiansen, Håkon Emil; Bodenstein, Tilmann; Kvaal, Simen & Schøyen, Øyvind Sigmundson (2021). Interpretation of Coupled-Cluster Many-Electron Dynamics in Terms of Stationary States. Journal of Chemical Theory and Computation. ISSN 1549-9618. 17(1), p. 388–404. doi: 10.1021/acs.jctc.0c00977 Full text in Research Archive
  • Hansen, Audun Skau; Aurbakken, Einar & Pedersen, Thomas Bondo (2021). Smooth potential-energy surfaces in fragmentation-based local correlation methods for periodic systems. Molecular Physics. ISSN 0026-8976. doi: 10.1080/00268976.2021.1896046 Full text in Research Archive
  • Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano; Borin, Veniamin A. & Chibotaru, Liviu F. [Show all 39 contributors for this article] (2020). Modern quantum chemistry with [Open]Molcas. Journal of Chemical Physics. ISSN 0021-9606. 152(21). doi: 10.1063/5.0004835 Full text in Research Archive
  • Kristiansen, Håkon Emil; Schøyen, Øyvind Sigmundson; Kvaal, Simen & Pedersen, Thomas Bondo (2020). Numerical stability of time-dependent coupled-cluster methods for many-electron dynamics in intense laser pulses. Journal of Chemical Physics. ISSN 0021-9606. 152. doi: 10.1063/1.5142276 Full text in Research Archive
  • Hansen, Audun Skau; Baardsen, Gustav; Rebolini, Elisa; Maschio, Lorenzo & Pedersen, Thomas Bondo (2020). Representation of the virtual space in extended systems – a correlation energy convergence study. Molecular Physics. ISSN 0026-8976. doi: 10.1080/00268976.2020.1733118 Full text in Research Archive
  • Olsen, Jógvan Magnus Haugaard; Reine, Simen Sommerfelt; Vahtras, Olav; Kjellgren, Erik; Reinholdt, Peter & Dundas, Karen O.H [Show all 25 contributors for this article] (2020). Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. Journal of Chemical Physics. ISSN 0021-9606. 152(21). doi: 10.1063/1.5144298 Full text in Research Archive
  • Pedersen, Thomas Bondo & Kvaal, Simen (2019). Symplectic integration and physical interpretation of time-dependent coupled-cluster theory. Journal of Chemical Physics. ISSN 0021-9606. 150. doi: 10.1063/1.5085390 Full text in Research Archive
  • Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald & Pedersen, Thomas Bondo (2018). Divide-Expand-Consolidate Second-Order Møller-Plesset Theory with Periodic Boundary Conditions. Journal of Chemical Theory and Computation. ISSN 1549-9618. 14(5), p. 2427–2438. doi: 10.1021/acs.jctc.8b00021 Full text in Research Archive
  • Wirz, Lukas Nico; Reine, Simen Sommerfelt & Pedersen, Thomas Bondo (2017). On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability. Journal of Chemical Theory and Computation. ISSN 1549-9618. 13(10), p. 4897–4906. doi: 10.1021/acs.jctc.7b00801 Full text in Research Archive
  • Sinha, Shashi Bhushan; Shopov, Dimitar Y; Sharninghausen, Liam S.; Stein, Christopher J.; Mercado, Brandon Q. & Balcells, David [Show all 10 contributors for this article] (2017). Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes. Journal of the American Chemical Society. ISSN 0002-7863. 139(28), p. 9672–9683. doi: 10.1021/jacs.7b04874
  • Aquilante, Francesco; Delcey, Mickaël G.; Pedersen, Thomas Bondo; Fdez Galvan, Ignacio & Lindh, Roland (2017). Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry. Molecular Physics. ISSN 0026-8976. 115(17-18), p. 2052–2064. doi: 10.1080/00268976.2017.1284354 Full text in Research Archive
  • Rebolini, Elisa; Izsak, Robert; Reine, Simen Sommerfelt; Helgaker, Trygve & Pedersen, Thomas Bondo (2016). Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method. Journal of Chemical Theory and Computation. ISSN 1549-9618. 12, p. 3514–3522. doi: 10.1021/acs.jctc.6b00074
  • Galván, Ignacio Fdez.; Delcey, Mickaël G.; Pedersen, Thomas Bondo; Aquilante, Francesco & Lindh, Roland (2016). Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections. Journal of Chemical Theory and Computation. ISSN 1549-9618. 12(8), p. 3636–3653. doi: 10.1021/acs.jctc.6b00384
  • Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.; Chibotaru, Liviu F.; Delcey, Mickaël G. & de Vico, Luca [Show all 38 contributors for this article] (2016). Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry. ISSN 0192-8651. 37(5), p. 506–541. doi: 10.1002/jcc.24221
  • Freitag, Leon; Knecht, Stefan; Keller, Sebastian F.; Delcey, Mickaël G.; Aquilante, Francesco & Pedersen, Thomas Bondo [Show all 9 contributors for this article] (2015). Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 17(22), p. 14383–14392. doi: 10.1039/c4cp05278a Full text in Research Archive
  • Freitag, Leon; Knecht, Stefan; Keller, Sebastian F.; Delcey, Mickaël G.; Aquilante, Francesco & Pedersen, Thomas Bondo [Show all 9 contributors for this article] (2015). Erratum: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex(Phys. Chem. Chem. Phys. (2015 ) DOI: 10.1039/c4cp05278a). Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 17(20). doi: 10.1039/c5cp90073e
  • Delcey, Mickaël G.; Pedersen, Thomas Bondo; Aquilante, Francesco & Lindh, Roland (2015). Analytical gradients of the state-average complete active space self-consistent field method with density fitting. Journal of Chemical Physics. ISSN 0021-9606. 143(4). doi: 10.1063/1.4927228
  • Boström, Jonas; Veryazov, Valera; Aquilante, Francesco; Pedersen, Thomas Bondo & Lindh, Roland (2014). Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions. International Journal of Quantum Chemistry. ISSN 0020-7608. 114(5), p. 321–327. doi: 10.1002/qua.24563
  • Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan & Boman, Linus [Show all 83 contributors for this article] (2014). The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. ISSN 1759-0876. 4(3), p. 269–284. doi: 10.1002/wcms.1172 Full text in Research Archive
  • Delcey, Mickaël G.; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland & González, Leticia (2014). Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex. Journal of Chemical Physics. ISSN 0021-9606. 140(17). doi: 10.1063/1.4873349
  • Delcey, Mickaël G.; Aquilante, Francesco; Pedersen, Thomas Bondo & Lindh, Roland (2014). Analytical CD/RI-SA-CASSCF gradients: Implementation and performance. Abstract of Papers of the American Chemical Society. ISSN 0065-7727. 248.
  • Rekkedal, Johannes Andreas; Coriani, Sonia; Iozzi, Maria Francesca; Teale, Andrew Michael; Helgaker, Trygve & Pedersen, Thomas Bondo (2013). Communication: Analytic gradients in the random-phase approximation. Journal of Chemical Physics. ISSN 0021-9606. 139(8). doi: 10.1063/1.4819399
  • Merlot, Patrick; Kjærgaard, Thomas; Helgaker, Trygve; Lindh, Roland; Aquilante, Francesco & Reine, Simen Sommerfelt [Show all 7 contributors for this article] (2013). Attractive electron-electron interactions within robust local fitting approximations. Journal of Computational Chemistry. ISSN 0192-8651. 34(17), p. 1486–1496. doi: 10.1002/jcc.23284
  • Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo & Lindh, Roland (2013). Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations. Journal of Chemical Theory and Computation. ISSN 1549-9618. 9(1), p. 204–212. doi: 10.1021/ct200836x
  • Pedersen, Thomas Bondo (2012). Introduction to Response Theory. In Leszczynski, Jerzy (Eds.), Handbook of Computational Chemistry. Springer Science+Business Media B.V.. ISSN 978-94-007-0711-5. p. 135–156.
  • Boström, Jonas; Pitonak, Michal; Aquilante, Francesco; Neogrady, Pavel; Pedersen, Thomas Bondo & Lindh, Roland (2012). Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions. Journal of Chemical Theory and Computation. ISSN 1549-9618. 8(6), p. 1921–1928. doi: 10.1021/ct30030181
  • Aquilante, Francesco; Boman, Linus; Boström, Jonas; Koch, Henrik; Lindh, Roland & Sánchez de Merás, Alfredo [Show all 7 contributors for this article] (2011). Cholesky decomposition techniques in electronic structure theory. In Zalesny, Robert; Papadopoulos, Manthos; Mezey, Paul G. & Leszczynski, Jerzy (Ed.), Linear-Scaling Techniques in Computational Chemistry and Physics. Springer Science+Business Media B.V.. ISSN 978-90-481-2853-2. p. 301–343. doi: 10.1007/978-90-481-2853-2_13
  • 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. ISSN 0020-7608. 111(2), p. 349–355. doi: 10.1002/qua.22582
  • Klopper, Wim; Teale, Andrew Michael; Coriani, Sonia; Pedersen, Thomas Bondo & Helgaker, Trygve (2011). Spin flipping in ring-coupled-cluster-doubles theory. Chemical Physics Letters. ISSN 0009-2614. 510(1-3), p. 147–153. doi: 10.1016/j.cplett.2011.04.101
  • Aquilante, Francesco; de Vico, Luca; Ferre, Nicolas; Ghigo, Giovanni; Malmqvist, Per-Åke & Neogrady, Pavel [Show all 14 contributors for this article] (2010). MOLCAS 7: The Next Generation. Journal of Computational Chemistry. ISSN 0192-8651. 31(1), p. 224–247. doi: 10.1002/jcc.21318
  • Boström, Jonas; Delcey, Mickaël G.; Aquilante, Francesco; Serrano-Andres, Luis; Pedersen, Thomas Bondo & Lindh, Roland (2010). Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies. Journal of Chemical Theory and Computation. ISSN 1549-9618. 6(3), p. 747–754. doi: 10.1021/ct900612k
  • Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo & Lindh, Roland (2009). Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions. Journal of Chemical Theory and Computation. ISSN 1549-9618. 5(6), p. 1545–1553. doi: 10.1021/ct9000284
  • Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo & Lindh, Roland (2009). Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency. Journal of Chemical Physics. ISSN 0021-9606. 130. doi: 10.1063/1.3116784
  • Aquilante, Francesco; Todorova, Tanya Kumanova; Gagliardi, Laura; Pedersen, Thomas Bondo & Roos, Björn O (2009). Systematic truncation of the virtual space in multiconfigurational perturbation theory. Journal of Chemical Physics. ISSN 0021-9606. 131. doi: 10.1063/1.3157463
  • Pedersen, Thomas Bondo; Kongsted, Jacob; Crawford, T. Daniel & Ruud, Kenneth (2009). On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution. Journal of Chemical Physics. ISSN 0021-9606. 130. doi: 10.1063/1.3054301
  • Pedersen, Thomas Bondo; Kongsted, Jacob & Crawford, T. Daniel (2009). Gas phase optical rotation calculated from coupled cluster theory with zero-point vibrational corrections from density funcional theory. Chirality. ISSN 0899-0042. 21, p. S68–S75. doi: 10.1002/chir.20778

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  • Pedersen, Thomas Bondo (2021). Interpretation of Coupled-Cluster Quantum Dynamics.
  • Pedersen, Thomas Bondo (2020). Laser-Driven Many-Electron Dynamics with Coupled-Cluster Theory.
  • Pedersen, Thomas Bondo (2019). Electron Dynamics in Extreme Laser Pulses: A Challenge to Coupled-Cluster Theory.
  • Pedersen, Thomas Bondo (2019). Can Coupled-Cluster Theory Describe Ultrashort, High-Intensity Laser-Driven Electron Dynamics?
  • Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald & Pedersen, Thomas Bondo (2018). Error-controlled MP2 for periodic molecular systems.
  • Pedersen, Thomas Bondo (2018). New Directions in Coupled-Cluster Theory.
  • Hansen, Audun Skau; Baardsen, Gustav; Maschio, Lorenzo & Pedersen, Thomas Bondo (2018). Locality and sparsity in local correlation calculations.
  • Baardsen, Gustav; Rebolini, Elisa; Hansen, Audun Skau; Maschio, Lorenzo; Leikanger, Karl Roald & Pedersen, Thomas Bondo (2018). The divide-expand-consolidate method for extended systems.
  • Pedersen, Thomas Bondo & Kvaal, Simen (2018). Time-Dependent Coupled-Cluster Theory.
  • Pedersen, Thomas Bondo & Kvaal, Simen (2018). Electron Dynamics with Coupled-Cluster Theory.
  • Pedersen, Thomas Bondo (2017). Divide-Expand-Consolidate Coupled-Cluster Theory for Extended Systems.
  • Pedersen, Thomas Bondo (2017). Esoteric or Exoteric? Gauge Invariance, Time Propagation, and Coupled-Cluster Theory.
  • Pedersen, Thomas Bondo (2017). Local Coupled-Cluster Theory with Periodic Boundary Conditions.
  • Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald & Pedersen, Thomas Bondo (2017). Local coupled cluster methods for periodic systems.
  • Pedersen, Thomas Bondo (2017). Coupled-cluster theory: Quo Vadis?
  • Pedersen, Thomas Bondo (2016). Local coupled-cluster methods for periodic systems.
  • Wirz, Lukas Nico; Reine, Simen Sommerfelt; Pedersen, Thomas Bondo & Helgaker, Trygve (2016). Efficient auxiliary bases for the non-robust pair atomic resolution of the identity (PARI) method.
  • Leikanger, Karl R.; Rebolini, Elisa; Hansen, Audun Skau; Baardsen, Gustav & Pedersen, Thomas Bondo (2016). Hartree-Fock calculations using a priori Wannier orbitals for solids.
  • Rebolini, Elisa; Izsak, Robert; Reine, Simen Sommerfelt; Helgaker, Trygve & Pedersen, Thomas Bondo (2016). Comparison of three efficient approximate exact-exchange algorithms: chain-of-spheres, pair-atomic resolution of the identity, and the auxiliary density matrix method.
  • Pedersen, Thomas Bondo (2016). Coupled cluster methods for periodic systems.
  • Galván, Ignacio Fdez.; Delcey, Mickaël G.; Pedersen, Thomas Bondo; Aquilante, Francesco & Lindh, Roland (2016). Conical intersection optimization and characterization with density-fitted two-electron integrals.
  • Pedersen, Thomas Bondo (2016). A quantum chemistry approach to condensed phases using periodic boundary conditions.
  • Pedersen, Thomas Bondo (2015). On the pair atomic resolution of the identity approximation.
  • Pedersen, Thomas Bondo (2015). On the Pair Atomic Resolution of the Identity Approximation.
  • Pedersen, Thomas Bondo (2014). The CD project - a status report.
  • Pedersen, Thomas Bondo; Rekkedal, Johannes Andreas; Leikanger, Karl R.; Iozzi, Maria Francesca; Coriani, Sonia & Teale, Andrew Michael (2014). Molecular Properties in the Random Phase Approximation.
  • Pedersen, Thomas Bondo (2014). The Random Phase Approximation.
  • Pedersen, Thomas Bondo (2014). Accelerating Quantum Chemistry using Local Density Fitting.
  • Pedersen, Thomas Bondo (2013). Cholesky decomposition and density fitting in Molcas.
  • Pedersen, Thomas Bondo (2013). The Random Phase Approximation.
  • Pedersen, Thomas Bondo; Rekkedal, Johannes Andreas; Iozzi, Maria Francesca; Coriani, Sonia; Teale, Andrew Michael & Helgaker, Trygve (2013). Molecular Properties in the Random Phase Approximation.
  • Aurbakken, Einar; Pedersen, Thomas Bondo; Fredianini, Luca & Hjorth-Jensen, Morten (2020). Local Møller-Plesset perturbation theory for periodic systems - a study of long-range interactions and convergence. Kjemisk Institutt, Universitetet i Oslo.
  • Peltzer, Raphael Mathias; Cascella, Michele; Pedersen, Thomas Bondo & Helgaker, Trygve (2018). Multi-scale computational modelling of bio-chemical systems in the condensed phase. Universitetet i Oslo. ISSN 1501-7710. 2018(2058).

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Published Nov. 11, 2010 9:00 AM - Last modified Sep. 6, 2017 10:00 AM