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
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, 20072017
 Coupled Cluster Methods for Periodic Systems (PBCCC), FRIPRO, RCN, 20152018
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

Kristiansen, Håkon Emil; Ofstad, Benedicte Sverdrup; Hauge, Eirill Strand; Aurbakken, Einar; Schøyen, Øyvind Sigmundson & Kvaal, Simen [Show all 7 contributors for this article] (2022). Linear and Nonlinear Optical Properties from TDOMP2 Theory. Journal of Chemical Theory and Computation. ISSN 15499618. doi: 10.1021/acs.jctc.1c01309. Full text in Research Archive

Hansen, Audun Skau; Aurbakken, Einar & Pedersen, Thomas Bondo (2021). Smooth potentialenergy surfaces in fragmentationbased local correlation methods for periodic systems. Molecular Physics. ISSN 00268976. 119(9). doi: 10.1080/00268976.2021.1896046. Full text in Research Archive Show summary

Pedersen, Thomas Bondo; Kristiansen, Håkon Emil; Bodenstein, Tilmann; Kvaal, Simen & Schøyen, Øyvind Sigmundson (2021). Interpretation of CoupledCluster ManyElectron Dynamics in Terms of Stationary States. Journal of Chemical Theory and Computation. ISSN 15499618. 17(1), p. 388–404. doi: 10.1021/acs.jctc.0c00977. Full text in Research Archive Show summary

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 00219606. 152(21). doi: 10.1063/5.0004835. 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 electronicstructure simulations of complex systems. Journal of Chemical Physics. ISSN 00219606. 152(21). doi: 10.1063/1.5144298. 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 00268976. doi: 10.1080/00268976.2020.1733118. Full text in Research Archive

Kristiansen, Håkon Emil; Schøyen, Øyvind Sigmundson; Kvaal, Simen & Pedersen, Thomas Bondo (2020). Numerical stability of timedependent coupledcluster methods for manyelectron dynamics in intense laser pulses. Journal of Chemical Physics. ISSN 00219606. 152. doi: 10.1063/1.5142276. Full text in Research Archive

Pedersen, Thomas Bondo & Kvaal, Simen (2019). Symplectic integration and physical interpretation of timedependent coupledcluster theory. Journal of Chemical Physics. ISSN 00219606. 150. doi: 10.1063/1.5085390. Full text in Research Archive Show summary

Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald & Pedersen, Thomas Bondo (2018). DivideExpandConsolidate SecondOrder MøllerPlesset Theory with Periodic Boundary Conditions. Journal of Chemical Theory and Computation. ISSN 15499618. 14(5), p. 2427–2438. doi: 10.1021/acs.jctc.8b00021. Full text in Research Archive

Aquilante, Francesco; Delcey, Mickaël G.; Pedersen, Thomas Bondo; Fdez Galvan, Ignacio & Lindh, Roland (2017). Inner projection techniques for the lowcost handling of twoelectron integrals in quantum chemistry. Molecular Physics. ISSN 00268976. 115(1718), p. 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 [Show all 10 contributors for this article] (2017). Redox Activity of OxoBridged Iridium Dimers in an N,ODonor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes. Journal of the American Chemical Society. ISSN 00027863. 139(28), p. 9672–9683. doi: 10.1021/jacs.7b04874.

Wirz, Lukas Nico; Reine, Simen Sommerfelt & Pedersen, Thomas Bondo (2017). On ResolutionoftheIdentity Electron Repulsion Integral Approximations and Variational Stability. Journal of Chemical Theory and Computation. ISSN 15499618. 13(10), p. 4897–4906. doi: 10.1021/acs.jctc.7b00801. Full text in Research Archive

Galván, Ignacio Fdez.; Delcey, Mickaël G.; Pedersen, Thomas Bondo; Aquilante, Francesco & Lindh, Roland (2016). Analytical StateAverage CompleteActiveSpace SelfConsistent Field Nonadiabatic Coupling Vectors: Implementation with DensityFitted TwoElectron Integrals and Application to Conical Intersections. Journal of Chemical Theory and Computation. ISSN 15499618. 12(8), p. 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 ExactExchange Algorithms: The ChainofSpheres Algorithm, PairAtomic ResolutionoftheIdentity Method, and Auxiliary Density Matrix Method. Journal of Chemical Theory and Computation. ISSN 15499618. 12, p. 3514–3522. doi: 10.1021/acs.jctc.6b00074.

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 01928651. 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 RuNO bond in a Ruthenium nitrosyl complex. Physical Chemistry, Chemical Physics  PCCP. ISSN 14639076. 17(22), p. 14383–14392. doi: 10.1039/c4cp05278a. Full text in Research Archive

Delcey, Mickaël G.; Pedersen, Thomas Bondo; Aquilante, Francesco & Lindh, Roland (2015). Analytical gradients of the stateaverage complete active space selfconsistent field method with density fitting. Journal of Chemical Physics. ISSN 00219606. 143(4). doi: 10.1063/1.4927228.

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 RuNO bond in a Ruthenium nitrosyl complex(Phys. Chem. Chem. Phys. (2015 ) DOI: 10.1039/c4cp05278a). Physical Chemistry, Chemical Physics  PCCP. ISSN 14639076. 17(20). doi: 10.1039/c5cp90073e.

Delcey, Mickaël G.; Aquilante, Francesco; Pedersen, Thomas Bondo & Lindh, Roland (2014). Analytical CD/RISACASSCF gradients: Implementation and performance. Abstract of Papers of the American Chemical Society. ISSN 00657727. 248.

Delcey, Mickaël G.; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland & González, Leticia (2014). Analytical gradients of complete active space selfconsistent field energies using Cholesky decomposition: Geometry optimization and spinstate energetics of a ruthenium nitrosyl complex. Journal of Chemical Physics. ISSN 00219606. 140(17). doi: 10.1063/1.4873349. Show summary

Boström, Jonas; Veryazov, Valera; Aquilante, Francesco; Pedersen, Thomas Bondo & Lindh, Roland (2014). Analytical gradients of the secondorder MøllerPlesset energy using Cholesky decompositions. International Journal of Quantum Chemistry. ISSN 00207608. 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 17590876. 4(3), p. 269–284. doi: 10.1002/wcms.1172. Full text in Research Archive Show summary

Rekkedal, Johannes Andreas; Coriani, Sonia; Iozzi, Maria Francesca; Teale, Andrew Michael; Helgaker, Trygve & Pedersen, Thomas Bondo (2013). Communication: Analytic gradients in the randomphase approximation. Journal of Chemical Physics. ISSN 00219606. 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 electronelectron interactions within robust local fitting approximations. Journal of Computational Chemistry. ISSN 01928651. 34(17), p. 1486–1496. doi: 10.1002/jcc.23284. Show summary

Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo & Lindh, Roland (2013). Analytical Gradients of HartreeFock Exchange with Density Fitting Approximations. Journal of Chemical Theory and Computation. ISSN 15499618. 9(1), p. 204–212. doi: 10.1021/ct200836x.

Boström, Jonas; Pitonak, Michal; Aquilante, Francesco; Neogrady, Pavel; Pedersen, Thomas Bondo & Lindh, Roland (2012). Coupled Cluster and MollerPlesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions. Journal of Chemical Theory and Computation. ISSN 15499618. 8(6), p. 1921–1928. doi: 10.1021/ct30030181.

Pedersen, Thomas Bondo (2012). Introduction to Response Theory. In Leszczynski, Jerzy (Eds.), Handbook of Computational Chemistry. Springer Science+Business Media B.V.. ISSN 9789400707115. p. 135–156.

Klopper, Wim; Teale, Andrew Michael; Coriani, Sonia; Pedersen, Thomas Bondo & Helgaker, Trygve (2011). Spin flipping in ringcoupledclusterdoubles theory. Chemical Physics Letters. ISSN 00092614. 510(13), p. 147–153. doi: 10.1016/j.cplett.2011.04.101.

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 00207608. 111(2), p. 349–355. doi: 10.1002/qua.22582.

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.), LinearScaling Techniques in Computational Chemistry and Physics. Springer Science+Business Media B.V.. ISSN 9789048128532. p. 301–343. doi: 10.1007/9789048128532_13.

Aquilante, Francesco; de Vico, Luca; Ferre, Nicolas; Ghigo, Giovanni; Malmqvist, PerÅke & Neogrady, Pavel [Show all 14 contributors for this article] (2010). MOLCAS 7: The Next Generation. Journal of Computational Chemistry. ISSN 01928651. 31(1), p. 224–247. doi: 10.1002/jcc.21318.

Boström, Jonas; Delcey, Mickaël G.; Aquilante, Francesco; SerranoAndres, 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 15499618. 6(3), p. 747–754. doi: 10.1021/ct900612k.

Pedersen, Thomas Bondo; Kongsted, Jacob & Crawford, T. Daniel (2009). Gas phase optical rotation calculated from coupled cluster theory with zeropoint vibrational corrections from density funcional theory. Chirality. ISSN 08990042. 21, p. S68–S75. doi: 10.1002/chir.20778.

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 00219606. 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 15499618. 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 00219606. 130. doi: 10.1063/1.3116784.

Pedersen, Thomas Bondo; Kongsted, Jacob; Crawford, T. Daniel & Ruud, Kenneth (2009). On the importance of vibrational contributions to smallangle optical rotation: Fluorooxirane in gas phase and solution. Journal of Chemical Physics. ISSN 00219606. 130. doi: 10.1063/1.3054301.

Pedersen, Thomas Bondo (2022). From Electronic Dynamics to Fully Coupled ElectronicNuclear Dynamics.

Hauge, Eirill Strand & Pedersen, Thomas Bondo (2021). Extrapolating the electric dipole moment of realtime electronic structure calculations.

Pedersen, Thomas Bondo (2021). Interpretation of CoupledCluster Quantum Dynamics.

Pedersen, Thomas Bondo (2020). LaserDriven ManyElectron Dynamics with CoupledCluster Theory.

Pedersen, Thomas Bondo (2019). Can CoupledCluster Theory Describe Ultrashort, HighIntensity LaserDriven Electron Dynamics?

Pedersen, Thomas Bondo (2019). Electron Dynamics in Extreme Laser Pulses: A Challenge to CoupledCluster Theory.

Pedersen, Thomas Bondo & Kvaal, Simen (2018). Electron Dynamics with CoupledCluster Theory.

Pedersen, Thomas Bondo & Kvaal, Simen (2018). TimeDependent CoupledCluster Theory.

Baardsen, Gustav; Rebolini, Elisa; Hansen, Audun Skau; Maschio, Lorenzo; Leikanger, Karl Roald & Pedersen, Thomas Bondo (2018). The divideexpandconsolidate method for extended systems.

Pedersen, Thomas Bondo (2018). New Directions in CoupledCluster Theory.

Hansen, Audun Skau; Baardsen, Gustav; Maschio, Lorenzo & Pedersen, Thomas Bondo (2018). Locality and sparsity in local correlation calculations.

Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald & Pedersen, Thomas Bondo (2018). Errorcontrolled MP2 for periodic molecular systems.

Pedersen, Thomas Bondo (2017). Coupledcluster theory: Quo Vadis?

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). Local CoupledCluster Theory with Periodic Boundary Conditions.

Pedersen, Thomas Bondo (2017). DivideExpandConsolidate CoupledCluster Theory for Extended Systems.

Pedersen, Thomas Bondo (2017). Esoteric or Exoteric? Gauge Invariance, Time Propagation, and CoupledCluster Theory.

Pedersen, Thomas Bondo (2016). Local coupledcluster methods for periodic systems.

Leikanger, Karl R.; Rebolini, Elisa; Hansen, Audun Skau; Baardsen, Gustav & Pedersen, Thomas Bondo (2016). HartreeFock calculations using a priori Wannier orbitals for solids.

Wirz, Lukas Nico; Reine, Simen Sommerfelt; Pedersen, Thomas Bondo & Helgaker, Trygve (2016). Efficient auxiliary bases for the nonrobust pair atomic resolution of the identity (PARI) method.

Rebolini, Elisa; Izsak, Robert; Reine, Simen Sommerfelt; Helgaker, Trygve & Pedersen, Thomas Bondo (2016). Comparison of three efficient approximate exactexchange algorithms: chainofspheres, pairatomic resolution of the identity, and the auxiliary density matrix method.

Galván, Ignacio Fdez.; Delcey, Mickaël G.; Pedersen, Thomas Bondo; Aquilante, Francesco & Lindh, Roland (2016). Conical intersection optimization and characterization with densityfitted twoelectron integrals.

Pedersen, Thomas Bondo (2016). Coupled cluster methods for periodic systems.

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). Accelerating Quantum Chemistry using Local Density Fitting.

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 (2014). Molecular Properties in the Random Phase Approximation.

Pedersen, Thomas Bondo (2014). The CD project  a status report.

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.

Kristiansen, Håkon Emil; Pedersen, Thomas Bondo; Kvaal, Simen & Ruud, Kenneth (2022). CoupledCluster Theory for Electron Dynamics. Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Oslo. ISSN 15017710. 2022(2507). Show summary

Hauge, Eirill Strand; Pedersen, Thomas Bondo & Helgaker, Trygve (2021). Extrapolating the Electric Dipole Moment. Universitetet i Oslo, Det matematisknaturvitenskapelige fakultet.

Hansen, Audun Skau; Pedersen, Thomas Bondo; Helgaker, Trygve & Kvaal, Simen (2021). Local correlation methods for infinite systems. Universitetet i Oslo, Det matematisknaturvitenskapelige fakultet. ISSN 15017710. 2021(2380). Full text in Research Archive

Aurbakken, Einar; Pedersen, Thomas Bondo; Fredianini, Luca & HjorthJensen, Morten (2020). Local MøllerPlesset perturbation theory for periodic systems  a study of longrange interactions and convergence. Kjemisk Institutt, Universitetet i Oslo.

Peltzer, Raphael Mathias; Cascella, Michele; Pedersen, Thomas Bondo & Helgaker, Trygve (2018). Multiscale computational modelling of biochemical systems in the condensed phase. Universitetet i Oslo. ISSN 15017710. 2018(2058).
Published Nov. 11, 2010 9:00 AM
 Last modified Nov. 10, 2021 9:15 AM