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2019
1 Pedersen, Thomas Bondo.
Can Coupled-Cluster Theory Describe Ultrashort, High-Intensity Laser-Driven Electron Dynamics?. Grand Challenges for Theoretical Chemistry; 2019-08-19 - 2019-08-21
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2 Pedersen, Thomas Bondo.
Electron Dynamics in Extreme Laser Pulses: A Challenge to Coupled-Cluster Theory. New Developments in Coupled-Cluster Theory; 2019-07-28 - 2019-08-02
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3 Pedersen, Thomas Bondo; Kvaal, Simen.
Symplectic integration and physical interpretation of time-dependent coupled-cluster theory. Journal of Chemical Physics 2019 ;Volum 150.
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2018
4 Baardsen, Gustav; Rebolini, Elisa; Hansen, Audun Skau; Maschio, Lorenzo; Leikanger, Karl Roald; Pedersen, Thomas Bondo.
The divide-expand-consolidate method for extended systems. Modern Wavefunction Methods in Electronic Structure Theory; 2018-09-30 - 2018-10-05
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5 Hansen, Audun Skau; Baardsen, Gustav; Maschio, Lorenzo; Pedersen, Thomas Bondo.
Locality and sparsity in local correlation calculations. 16TH INTERNATIONAL CONGRESS OF QUANTUM CHEMISTRY; 2018-06-18 - 2018-06-23
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6 Pedersen, Thomas Bondo.
New Directions in Coupled-Cluster Theory. Mathematical Methods in Quantum Chemistry; 2018-03-18 - 2018-03-23
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7 Pedersen, Thomas Bondo; Kvaal, Simen.
Electron Dynamics with Coupled-Cluster Theory. Methods and Algorithms in Quantum Chemistry; 2018-12-13 - 2018-12-15
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8 Pedersen, Thomas Bondo; Kvaal, Simen.
Time-Dependent Coupled-Cluster Theory. Landsmøte i Kjemi; 2018-10-16 - 2018-10-18
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9 Peltzer, Raphael Mathias.
Multi-scale computational modelling of bio-chemical systems in the condensed phase. Oslo: Universitetet i Oslo 2018 ;Volum 2018.Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.(2058)
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10 Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald; Pedersen, Thomas Bondo.
Divide-Expand-Consolidate Second-Order Møller-Plesset Theory with Periodic Boundary Conditions. Journal of Chemical Theory and Computation 2018 ;Volum 14.(5) s. 2427-2438
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11 Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald; Pedersen, Thomas Bondo.
Error-controlled MP2 for periodic molecular systems. 16th International Congress of Quantum Chemistry (ICQC); 2018-06-18 - 2018-06-23
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2017
12 Aquilante, Francesco; Delcey, Mickaël G.; Pedersen, Thomas Bondo; Fdez Galvan, Ignacio; Lindh, Roland.
Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry. Molecular Physics 2017 ;Volum 115.(17-18) s. 2052-2064
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13 Pedersen, Thomas Bondo.
Coupled-cluster theory: Quo Vadis?. Department Seminar; 2017-11-09 - 2017-11-09
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14 Pedersen, Thomas Bondo.
Divide-Expand-Consolidate Coupled-Cluster Theory for Extended Systems. CECAM Workshop on Theoretical Chemistry for Extended Systems; 2017-05-22 - 2017-05-24
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15 Pedersen, Thomas Bondo.
Esoteric or Exoteric? Gauge Invariance, Time Propagation, and Coupled-Cluster Theory. Molecular Properties and Computational Spectroscopy 2017; 2017-04-10 - 2017-04-12
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16 Pedersen, Thomas Bondo.
Local Coupled-Cluster Theory with Periodic Boundary Conditions. New Developments in Coupled-Cluster Theory; 2017-07-31 - 2017-08-04
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17 Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald; Pedersen, Thomas Bondo.
Local coupled cluster methods for periodic systems. CECAM Workshop on Theoretical Chemistry for Extended Systems; 2017-05-22 - 2017-05-24
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18 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..
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 2017 ;Volum 139.(28) s. 9672-9683
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19 Wirz, Lukas Nico; Reine, Simen Sommerfelt; Pedersen, Thomas Bondo.
On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability. Journal of Chemical Theory and Computation 2017 ;Volum 13.(10) s. 4897-4906
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2016
20 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.
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry 2016 ;Volum 37.(5) s. 506-541
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21 Galván, Ignacio Fdez.; Delcey, Mickaël G.; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland.
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 2016 ;Volum 12.(8) s. 3636-3653
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22 Galván, Ignacio Fdez.; Delcey, Mickaël G.; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland.
Conical intersection optimization and characterization with density-fitted two-electron integrals. 8th Molecular Quantum Mechanics 2016; 2016-06-26 - 2016-07-01
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23 Leikanger, Karl R.; Rebolini, Elisa; Hansen, Audun Skau; Baardsen, Gustav; Pedersen, Thomas Bondo.
Hartree-Fock calculations using a priori Wannier orbitals for solids. 8th Molecular Quantum Mechanics 2016; 2016-06-26 - 2016-07-01
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24 Pedersen, Thomas Bondo.
A quantum chemistry approach to condensed phases using periodic boundary conditions. Swedish Theoretical Chemistry; 2016-08-17 - 2016-08-19
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25 Pedersen, Thomas Bondo.
Coupled cluster methods for periodic systems. CTCC Seminar Series; 2016-04-29 - 2016-04-29
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26 Pedersen, Thomas Bondo.
Local coupled-cluster methods for periodic systems. EMN Meeting on Computation and Theory; 2016-10-11 - 2016-10-14
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27 Rebolini, Elisa; Izsak, Robert; Reine, Simen Sommerfelt; Helgaker, Trygve; Pedersen, Thomas Bondo.
Comparison of three efficient approximate exact-exchange algorithms: chain-of-spheres, pair-atomic resolution of the identity, and the auxiliary density matrix method. 8th Molecular Quantum Mechanics 2016; 2016-06-26 - 2016-07-01
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28 Rebolini, Elisa; Izsak, Robert; Reine, Simen Sommerfelt; Helgaker, Trygve; Pedersen, Thomas Bondo.
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 2016 ;Volum 12. s. 3514-3522
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29 Wirz, Lukas Nico; Reine, Simen Sommerfelt; Pedersen, Thomas Bondo; Helgaker, Trygve.
Efficient auxiliary bases for the non-robust pair atomic resolution of the identity (PARI) method. 8th Molecular Quantum Mechanics 2016; 2016-06-26 - 2016-07-01
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2015
30 Delcey, Mickaël G.; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland.
Analytical gradients of the state-average complete active space self-consistent field method with density fitting. Journal of Chemical Physics 2015 ;Volum 143.(4)
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31 Freitag, Leon; Knecht, Stefan; Keller, Sebastian F.; Delcey, Mickaël G.; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland; Reiher, Markus; González, Leticia.
Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex. Physical Chemistry, Chemical Physics - PCCP 2015 ;Volum 17.(22) s. 14383-14392
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32 Freitag, Leon; Knecht, Stefan; Keller, Sebastian F.; Delcey, Mickaël G.; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland; Reiher, Markus; González, Lorenzo.
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 2015 ;Volum 17.(20) s. 13769-
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33 Pedersen, Thomas Bondo.
On the Pair Atomic Resolution of the Identity Approximation. International Conference of Computational Methods in Science and Engineering; 2015-03-20 - 2015-03-23
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34 Pedersen, Thomas Bondo.
On the pair atomic resolution of the identity approximation. Molcas developer workshop; 2015-04-12 - 2015-04-15
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2014
35 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.
The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science 2014 ;Volum 4.(3) s. 269-284
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36 Boström, Jonas; Veryazov, Valera; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland.
Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions. International Journal of Quantum Chemistry 2014 ;Volum 114.(5) s. 321-327
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37 Delcey, Mickaël G.; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland.
Analytical CD/RI-SA-CASSCF gradients: Implementation and performance. Abstract of Papers of the American Chemical Society 2014 ;Volum 248.
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38 Delcey, Mickaël G.; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland; González, Leticia.
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 2014 ;Volum 140.(17) s. -
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39 Pedersen, Thomas Bondo.
Accelerating Quantum Chemistry using Local Density Fitting. Löwdin Minisymposium; 2014-10-21 - 2014-10-21
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40 Pedersen, Thomas Bondo.
The CD project - a status report. Molcas Developer Workshop; 2014-03-24 - 2014-03-26
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41 Pedersen, Thomas Bondo.
The Random Phase Approximation. Annual Meeting of the Norwegian Chemical Society; 2014-10-29 - 2014-10-30
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42 Pedersen, Thomas Bondo; Rekkedal, Johannes Andreas; Leikanger, Karl R.; Iozzi, Maria Francesca; Coriani, Sonia; Teale, Andrew Michael; Helgaker, Trygve.
Molecular Properties in the Random Phase Approximation. FUEST - the Future of Electronic Structure Theory; 2014-09-07 - 2014-09-10
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2013
43 Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland.
Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations. Journal of Chemical Theory and Computation 2013 ;Volum 9.(1) s. 204-212
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44 Merlot, Patrick; Kjærgaard, Thomas; Helgaker, Trygve; Lindh, Roland; Aquilante, Francesco; Reine, Simen Sommerfelt; Pedersen, Thomas Bondo.
Attractive electron-electron interactions within robust local fitting approximations. Journal of Computational Chemistry 2013 ;Volum 34.(17) s. 1486-1496
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45 Pedersen, Thomas Bondo.
Cholesky decomposition and density fitting in Molcas. Molcas developer workshop; 2013-01-29 - 2013-01-29
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46 Pedersen, Thomas Bondo.
The Random Phase Approximation. Guest lecture, Aarhus University, initiating new research collaboration; 2013-03-20 - 2013-03-20
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47 Pedersen, Thomas Bondo; Rekkedal, Johannes Andreas; Iozzi, Maria Francesca; Coriani, Sonia; Teale, Andrew Michael; Helgaker, Trygve.
Molecular Properties in the Random Phase Approximation. Very Accurate and Large Computations and Applications 2013; 2013-06-09 - 2013-06-12
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48 Rekkedal, Johannes Andreas; Coriani, Sonia; Iozzi, Maria Francesca; Teale, Andrew Michael; Helgaker, Trygve; Pedersen, Thomas Bondo.
Communication: Analytic gradients in the random-phase approximation. Journal of Chemical Physics 2013 ;Volum 139.(8)
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2012
49 Boström, Jonas; Pitonak, Michal; Aquilante, Francesco; Neogrady, Pavel; Pedersen, Thomas Bondo; Lindh, Roland.
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 2012 ;Volum 8.(6) s. 1921-1928
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50 Pedersen, Thomas Bondo.
Introduction to Response Theory. I: Handbook of Computational Chemistry. Springer Science+Business Media B.V. 2012 ISBN 978-94-007-0711-5. s. 135-156
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