Thomas Bondo Pedersen

Associate Professor - Theoretical chemistry
Image of Thomas Bondo Pedersen
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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
Other affiliations Department of Chemistry

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

Publications

  • 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: http://dx.doi.org/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
  • 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.; 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
  • 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
  • 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

View all works in Cristin

  • 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.
  • 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.

View all works in Cristin

Published Nov. 11, 2010 9:00 AM - Last modified Sep. 25, 2015 8:25 AM