Thomas Bondo Pedersen
Professor
-
Theoretical chemistry

Norwegian version of this page
Phone
+47-22857182
Mobile phone
+47 94978990
Room
V 234C
Username
Visiting address
Sem Sælands vei 26
None
0371 OSLO
Postal address
Postboks 1033
0315 OSLO
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
- Centre for Theoretical and Computational Chemistry (CTCC), a CoE shared with the University of Tromsø, RCN, 2007-2017
- Coupled Cluster Methods for Periodic Systems (PBCCC), FRIPRO, RCN, 2015-2018
Background
- 2016 - present. Professor in Theoretical Chemistry, Department of Chemistry, University of Oslo, Norway
- 2012 - 2016. Associate Professor in Theoretical Chemistry, Department of Chemistry, University of Oslo, Norway
- 2012. Researcher, Department of Chemistry - Ångström, the Theoretical Chemistry Programme, Uppsala University, Sweden
- 2009 - 2011. Researcher, Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, Norway
- 2006 - 2008. Product Manager and Senior Scientist, Atomistix A/S, Copenhagen, Denmark
- 2004 - 2006. Assistant Professor, Department of Theoretical Chemistry, Chemical Center, Lund University, Sweden
- 2003 - 2004. Postdoc, Department of Theoretical Chemistry, Chemical Center, Lund University, Sweden
- 2003. Research Assistant Professor, Department of Chemistry, University of Copenhagen, Denmark
- 2001 - 2003. Postdoc, Institute of Molecular Science, University of Valencia, Spain
- 1999 - 2001. Postdoc, Department of Physical Chemistry, University of Santiago de Compostela, Spain
- 1996 - 1999. PhD in Quantum Chemistry, Department of Chemistry, Aarhus University, Denmark
- 1989 - 1995. M.Sc. in Physical Chemistry, Department of Chemistry, University of Copenhagen, Denmark
Publications
- 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 Show summary
- 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), s 2427- 2438 . doi: 10.1021/acs.jctc.8b00021
- 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), s 2052- 2064 . doi: 10.1080/00268976.2017.1284354 Full text in Research Archive.
- Sinha, Shashi Bhushan; Shopov, Dimitar Y; Sharninghausen, Liam S.; Stein, Christopher J.; Mercado, Brandon Q.; Balcells, David; Pedersen, Thomas Bondo; Reiher, Markus; Brudvig, Gary W. & Crabtree, Robert H. (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), s 9672- 9683 . doi: 10.1021/jacs.7b04874
- 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), s 4897- 4906 . doi: 10.1021/acs.jctc.7b00801 Full text in Research Archive.
- Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.; Chibotaru, Liviu F.; Delcey, Mickaël G.; de Vico, Luca; Galván, Ignacio Fdez.; Ferré, Nicolas; Frutos, Luis Manuel; Gagliardi, Laura; Garavelli, Marco; Giussani, Angelo; Hoyer, Chad E.; Li Manni, Giovanni; Lischka, Hans; Ma, Dongxia; Malmqvist, Per-Åke; Müller, Thomas; Nenov, Artur; Olivucci, Massimo; Pedersen, Thomas Bondo; Peng, Daoling; Plasser, Felix; Pritchard, Ben; Reiher, Marcus; Rivalta, Ivan; Schapiro, Igor; Segarra-Martí, Javier; Stenrup, Michael; Truhlar, Donald G.; Ungur, Liviu; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Vysotskiy, Victor P.; Weingart, Oliver; Zapata, Felipe & Lindh, Roland (2016). Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry. ISSN 0192-8651. 37(5), s 506- 541 . doi: 10.1002/jcc.24221
- 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), s 3636- 3653 . doi: 10.1021/acs.jctc.6b00384
- 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, s 3514- 3522 . doi: 10.1021/acs.jctc.6b00074
- 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
- Freitag, Leon; Knecht, Stefan; Keller, Sebastian F.; Delcey, Mickaël G.; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland; Reiher, Markus & González, Leticia (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), s 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; Lindh, Roland; Reiher, Markus & González, Lorenzo (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), s 13769 . doi: 10.1039/c5cp90073e
- 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; Hald, Kasper; Halkier, Asger; Hattig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenæs, Eirik; Høst, Stine; Høyvik, Ida Marie; Iozzi, Maria Francesca; Jansik, Brannislav; Jensen, Hans-Jørgen Aa.; Jonsson, Dan Johan; Jørgensen, Poul; Kauczor, Johanna; Kirpekar, Sheela; Kjærgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasper; Ligabue, Andrea; Lutnæs, Ola B.; Melo, Juan I.; Mikkelsen, Kurt V.; Myhre, Rolf Heilemann; Neiss, Christian; Nielsen, Christian B.; Norman, Patrick; Olsen, Jeppe; Olsen, Jogvan Magnus H.; Osted, Anders; Packer, Martin J.; Pawlowski, Filip; Pedersen, Thomas Bondo; Provasi, Patricio F.; Reine, Simen Sommerfelt; Rinkevicius, Zilvinas; Ruden, Torgeir A.; Ruud, Kenneth; Rybkin, Vladimir V.; Salek, Pawel; Samson, Claire C. M.; Sanchez de Meras, Alfredo; Saue, Trond; Sauer, Stephan P. A.; Schimmelpfennig, Bernd; Sneskov, Kristian; Steindal, Arnfinn Hykkerud; Sylvester-Hvid, Kristian O.; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik; Tew, David P.; Thorvaldsen, Andreas J.; Thøgersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. D.; Ziolkowski, Marcin & Ågren, Hans (2014). The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. ISSN 1759-0876. 4(3), s 269- 284 . doi: 10.1002/wcms.1172 Full text in Research Archive. Show summary
- 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), s 321- 327 . doi: 10.1002/qua.24563
- 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
- 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 Show summary
- 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), s 204- 212 . doi: 10.1021/ct200836x
- Merlot, Patrick; Kjærgaard, Thomas; Helgaker, Trygve; Lindh, Roland; Aquilante, Francesco; Reine, Simen Sommerfelt & Pedersen, Thomas Bondo (2013). Attractive electron-electron interactions within robust local fitting approximations. Journal of Computational Chemistry. ISSN 0192-8651. 34(17), s 1486- 1496 . doi: 10.1002/jcc.23284 Show summary
- 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
- 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), s 1921- 1928 . doi: 10.1021/ct30030181
- Pedersen, Thomas Bondo (2012). Introduction to Response Theory, In Jerzy Leszczynski (ed.), Handbook of Computational Chemistry. Springer Science+Business Media B.V.. ISBN 978-94-007-0711-5. 5. s 135 - 156
- Aquilante, Francesco; Boman, Linus; Boström, Jonas; Koch, Henrik; Lindh, Roland; Sánchez de Merás, Alfredo & Pedersen, Thomas Bondo (2011). Cholesky decomposition techniques in electronic structure theory, In Robert Zalesny; Manthos Papadopoulos; Paul G. Mezey & Jerzy Leszczynski (ed.), Linear-Scaling Techniques in Computational Chemistry and Physics. Springer Science+Business Media B.V.. ISBN 978-90-481-2853-2. 13. s 301 - 343
- 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), s 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), s 147- 153 . doi: 10.1016/j.cplett.2011.04.101
- Aquilante, Francesco; de Vico, Luca; Ferre, Nicolas; Ghigo, Giovanni; Malmqvist, Per-Åke; Neogrady, Pavel; Pedersen, Thomas Bondo; Pitonak, Michal; Reiher, Markus; Roos, Björn O; Serrano-Andres, Luis; Urban, Miroslav; Veryazov, Valera & Lindh, Roland (2010). MOLCAS 7: The Next Generation. Journal of Computational Chemistry. ISSN 0192-8651. 31(1), s 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), s 747- 754 . doi: 10.1021/ct900612k
- 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
- 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), s 1545- 1553 . doi: 10.1021/ct9000284
- 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, s S68- S75 . doi: 10.1002/chir.20778
- 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 (2019). Can Coupled-Cluster Theory Describe Ultrashort, High-Intensity Laser-Driven Electron Dynamics?.
- Pedersen, Thomas Bondo (2019). Electron Dynamics in Extreme Laser Pulses: A Challenge to Coupled-Cluster Theory.
- Baardsen, Gustav; Rebolini, Elisa; Hansen, Audun Skau; Maschio, Lorenzo; Leikanger, Karl Roald & Pedersen, Thomas Bondo (2018). The divide-expand-consolidate method for extended systems.
- Hansen, Audun Skau; Baardsen, Gustav; Maschio, Lorenzo & Pedersen, Thomas Bondo (2018). Locality and sparsity in local correlation calculations.
- Pedersen, Thomas Bondo (2018). New Directions in Coupled-Cluster Theory.
- Pedersen, Thomas Bondo & Kvaal, Simen (2018). Electron Dynamics with Coupled-Cluster Theory.
- Pedersen, Thomas Bondo & Kvaal, Simen (2018). Time-Dependent Coupled-Cluster Theory.
- Peltzer, Raphael Mathias; Cascella, Michele; Pedersen, Thomas Bondo & Helgaker, Trygve (2018). Multi-scale computational modelling of bio-chemical systems in the condensed phase. Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.. 2058.
- Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald & Pedersen, Thomas Bondo (2018). Error-controlled MP2 for periodic molecular systems.
- Pedersen, Thomas Bondo (2017). Coupled-cluster theory: Quo Vadis?.
- 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.
- 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.
- Leikanger, Karl R.; Rebolini, Elisa; Hansen, Audun Skau; Baardsen, Gustav & Pedersen, Thomas Bondo (2016). Hartree-Fock calculations using a priori Wannier orbitals for solids.
- Pedersen, Thomas Bondo (2016). A quantum chemistry approach to condensed phases using periodic boundary conditions.
- Pedersen, Thomas Bondo (2016). Coupled cluster methods for periodic systems.
- Pedersen, Thomas Bondo (2016). Local coupled-cluster methods for periodic systems.
- 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.
- 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.
- 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). Accelerating Quantum Chemistry using Local Density Fitting.
- Pedersen, Thomas Bondo (2014). The CD project - a status report.
- Pedersen, Thomas Bondo (2014). The Random Phase Approximation.
- Pedersen, Thomas Bondo; Rekkedal, Johannes Andreas; Leikanger, Karl R.; Iozzi, Maria Francesca; Coriani, Sonia; Teale, Andrew Michael & Helgaker, Trygve (2014). Molecular Properties in the Random Phase Approximation.
- 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.
Published Nov. 11, 2010 9:00 AM
- Last modified Sep. 6, 2017 10:00 AM