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Emneord: Kjemi, Teoretisk kjemi

Publikasjoner

  • Holzer, Christof; Teale, Andrew Michael; Hampe, Florian; Stopkowicz, Stella; Helgaker, Trygve & Klopper, Wim (2019). GW quasiparticle energies of atoms in strong magnetic fields. Journal of Chemical Physics.  ISSN 0021-9606.  150(21), s 214112-1- 214112-9 . doi: 10.1063/1.5093396
  • Reimann, Sarah; Borgoo, Alex; Austad, Jon; Tellgren, Erik; Teale, Andrew Michael; Helgaker, Trygve & Stopkowicz, Stella (2019). Kohn–Sham energy decomposition for molecules in a magnetic field. Molecular Physics.  ISSN 0026-8976.  117(1), s 97- 109 . doi: 10.1080/00268976.2018.1495849
  • Kumar, Chandan; Fliegl, Heike; Jensen, Frank; Teale, Andrew Michael; Reine, Simen Sommerfelt & Kjærgaard, Thomas (2018). Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method. International Journal of Quantum Chemistry.  ISSN 0020-7608.  118(16), s 1- 21 . doi: 10.1002/qua.25639 Fulltekst i vitenarkiv.
  • Rebolini, Elisa; Teale, Andrew Michael; Helgaker, Trygve; Savin, Andreas & Toulouse, Julien (2018). Excitation energies from Gorling?Levy perturbation theory along the range-separated adiabatic connection. Molecular Physics.  ISSN 0026-8976.  116(11), s 1443- 1451 . doi: 10.1080/00268976.2017.1422811
  • Tellgren, Erik; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen & Teale, Andrew Michael (2018). Uniform magnetic fields in density-functional theory. Journal of Chemical Physics.  ISSN 0021-9606.  148(2), s 1- 19 . doi: 10.1063/1.5007300
  • Irons, Tom J P; Furness, James W.; Ryley, Matthew S.; Zemen, Jan; Helgaker, Trygve & Teale, Andrew Michael (2017). Connections between variation principles at the interface of wave-function and density-functional theories. Journal of Chemical Physics.  ISSN 0021-9606.  147(13) . doi: 10.1063/1.4985883 Fulltekst i vitenarkiv.
  • Reimann, Sarah; Borgoo, Alex; Tellgren, Erik; Teale, Andrew Michael & Helgaker, Trygve (2017). Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  13(9), s 4089- 4100 . doi: 10.1021/acs.jctc.7b00295 Fulltekst i vitenarkiv.
  • Furness, James W.; Ekström, Ulf Egil; Helgaker, Trygve & Teale, Andrew Michael (2016). Electron localisation function in current-density-functional theory. Molecular Physics.  ISSN 0026-8976.  114(7-8), s 1415- 1422 . doi: 10.1080/00268976.2015.1133859
  • Teale, Andrew Michael; Helgaker, Trygve & Savin, Andreas (2016). Alternative Representations of the Correlation Energy in Density-Functional Theory: A Kinetic-Energy Based Adiabatic Connection. Journal of the Chinese Chemical Society (Taipei).  ISSN 0009-4536.  63(1), s 121- 128 . doi: 10.1002/jccs.201500132
  • Borgoo, Alex; Teale, Andrew Michael & Helgaker, Trygve (2015). Excitation energies from ensemble DFT. AIP Conference Proceedings.  ISSN 0094-243X.  1702:090049 . doi: 10.1063/1.4938857
  • Cheng, Chi Y.; Ryley, Matthew S.; Peach, Michael J.G.; Tozer, David J.; Helgaker, Trygve & Teale, Andrew Michael (2015). Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants. Molecular Physics.  ISSN 0026-8976.  113(13-14), s 1937- 1951 . doi: 10.1080/00268976.2015.1024182
  • Furness, James W.; Verbeke, Joachim; Tellgren, Erik; Stopkowicz, Stella; Ekström, Ulf Egil; Helgaker, Trygve & Teale, Andrew Michael (2015). Current density functional theory using meta-generalized gradient exchange-correlation functionals. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  11(9), s 4169- 4181 . doi: 10.1021/acs.jctc.5b00535
  • Peach, Michael J. G.; Teale, Andrew Michael; Helgaker, Trygve & Tozer, David J. (2015). Fractional electron loss in approximate DFT and Hartree-Fock theory. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  11(11), s 5262- 5268 . doi: 10.1021/acs.jctc.5b00804
  • Rebolini, Elisa; Toulouse, Julien; Teale, Andrew Michael; Helgaker, Trygve & Savin, A (2015). Calculating excitation energies by extrapolation along adiabatic connections. Physical Review A. Atomic, Molecular, and Optical Physics (PRA).  ISSN 1050-2947.  91 . doi: 10.1103/PhysRevA.91.032519 Fulltekst i vitenarkiv.
  • Rebolini, Elisa; Toulouse, Julien; Teale, Andrew Michael; Helgaker, Trygve & Savin, Andreas (2015). Excited states from a range-separated density-functional perturbation theory. Molecular Physics.  ISSN 0026-8976.  113(13-14), s 1740- 1749 . doi: 10.1080/00268976.2015.1011248
  • Reimann, Sarah; Ekström, Ulf Egil; Stopkowicz, Stella; Teale, Andrew Michael; Borgoo, Alex & Helgaker, Trygve (2015). The importance of current contributions to shielding constants in density-functional theory. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  17(28), s 18834- 18842 . doi: 10.1039/c5cp02682b
  • Borgoo, Alex; Teale, Andrew Michael & Tozer, David J. (2014). Revisiting the density scaling of the non-interacting kinetic energy. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  16, s 14578- 14583 . doi: 10.1039/C4CP00170B
  • Grabowski, Ireneusz; Fabiano, Eduardo; Teale, Andrew Michael; Śmiga, Szymon; Buksztel, Adam & Sala, Fabio Della (2014). Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method. Journal of Chemical Physics.  ISSN 0021-9606.  141(2) . doi: 10.1063/1.4887097
  • Grabowski, Ireneusz; Teale, Andrew Michael; Fabiano, Eduardo; Smiga, Szymon; Buksztel, Adam & Sala, Fabio Della (2014). A density difference based analysis of orbital-dependent exchange-correlation functionals. Molecular Physics.  ISSN 0026-8976.  112(5-6), s 700- 710 . doi: 10.1080/00268976.2013.854424
  • Kvaal, Simen; Ekström, Ulf Egil; Teale, Andrew Michael & Helgaker, Trygve (2014). Differentiable but exact formulation of density-functional theory. Journal of Chemical Physics.  ISSN 0021-9606.  140(18) . doi: 10.1063/1.4867005
  • Rebolini, Elisa; Toulouse, Julien; Teale, Andrew Michael; Helgaker, Trygve & Savin, Andreas (2014). Excitation energies along a range-separated adiabatic connection. Journal of Chemical Physics.  ISSN 0021-9606.  141(4) . doi: 10.1063/1.4890652
  • Teale, Andrew Michael; DeProft, Frank; Geerlings, Paul & Tozer, David J. (2014). Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  16(28), s 14420- 14434 . doi: 10.1039/c3cp54528h
  • Tellgren, Erik; Teale, Andrew Michael; Furness, J.W.; Lange, Kai Kaarvann; Ekström, Ulf Egil & Helgaker, Trygve (2014). Non-perturbative calculation of molecular magnetic properties within current-density functional theory. Journal of Chemical Physics.  ISSN 0021-9606.  140(3) . doi: 10.1063/1.4861427
  • Turpin, Eleanor; Mulholland, Sam; Teale, Andrew Michael; Bonev, Boyan & Hirst, Jonathan (2014). New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations. RSC Advances.  ISSN 2046-2069.  4, s 48621- 48631 . doi: 10.1039/c4ra09897h
  • Cornaton, Yann; Franck, Odile; Teale, Andrew Michael & Fromager, Emmanuel (2013). Analysis of double-hybrid density functionals along the adiabatic connection. Molecular Physics.  ISSN 0026-8976.  111(9-11), s 1275- 1294 . doi: 10.1080/00268976.2013.783640
  • Komasa, Jacek; Slupski, R; Jankowski, K; Wasilewski, J & Teale, Andrew Michael (2013). High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems. Journal of Chemical Physics.  ISSN 0021-9606.  138(16) . doi: 10.1063/1.4800766
  • 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
  • Stoyanova, Alexandrina; Teale, Andrew Michael; Toulouse, Julien; Helgaker, Trygve & Fromager, Emmanuel (2013). Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory. Journal of Chemical Physics.  ISSN 0021-9606.  139(13) . doi: 10.1063/1.4822135
  • Teale, Andrew Michael; Lutnæs, Ola Berg; Helgaker, Trygve; Tozer, David J. & Gauss, Jürgen (2013). Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations. Journal of Chemical Physics.  ISSN 0021-9606.  138(2) . doi: 10.1063/1.4773016
  • Borgoo, Alex; Teale, Andrew Michael & Tozer, David J. (2012). Effective homogeneity of the exchange-correlation and non-interacting kinetic energy functionals under density scaling. Journal of Chemical Physics.  ISSN 0021-9606.  136(3) . doi: 10.1063/1.3676722
  • Teale, Andrew Michael; Coriani, Sonia & Helgaker, Trygve (2012). Range-dependent adiabatic connections. AIP Conference Proceedings.  ISSN 0094-243X.  1504, s 92- 99 . doi: 10.1063/1.4771706 Fulltekst i vitenarkiv.
  • Tellgren, Erik; Kvaal, Simen; Sagvolden, Espen; Ekström, Ulf Egil; Teale, Andrew Michael & Helgaker, Trygve (2012). Choice of basic variables in current-density-functional theory. Physical Review A. Atomic, Molecular, and Optical Physics (PRA).  ISSN 1050-2947.  86(6) . doi: 10.1103/PhysRevA.86.062506 Fulltekst i vitenarkiv.
  • Grabowski, Ireneusz; Teale, Andrew Michael; Smiga, Szymon & Bartlett, Rodney J. (2011). Comparing ab initio density-functional and wave function theories: The impact of correlation on the electronic density and the role of the correlation potential. Journal of Chemical Physics.  ISSN 0021-9606.  135(11) . doi: 10.1063/1.3636114
  • 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
  • Strømsheim, Marie Døvre; Kumar, Neena Theresa; Coriani, Sonia; Sagvolden, Espen; Teale, Andrew Michael & Helgaker, Trygve (2011). Dispersion interactions in density-functional theory: An adiabatic-connection analysis. Journal of Chemical Physics.  ISSN 0021-9606.  135(19) . doi: 10.1063/1.3660357
  • Peach, Michael J. G.; Kattirtzi, JA; Teale, Andrew Michael & Tozer, David J. (2010). Shielding Constants and Chemical Shifts in DFT: Influence of Optimized Effective Potential and Coulomb-Attenuation. Journal of Physical Chemistry A.  ISSN 1089-5639.  114(26), s 7179- 7186 . doi: 10.1021/jp102465x
  • Teale, Andrew Michael; Coriani, Sonia & Helgaker, Trygve (2010). Accurate calculation and modeling of the adiabatic connection in density functional theory. Journal of Chemical Physics.  ISSN 0021-9606.  132(16) . doi: 10.1063/1.3380834
  • Teale, Andrew Michael; Coriani, Sonia & Helgaker, Trygve (2010). Range-dependent adiabatic connections. Journal of Chemical Physics.  ISSN 0021-9606.  133(16) . doi: 10.1063/1.3488100
  • Lutnæs, Ola B.; Teale, AM; Helgaker, Trygve; Tozer, DJ; Ruud, Kenneth & Gauss, J (2009). Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations. Journal of Chemical Physics.  ISSN 0021-9606.  131(14) . doi: 10.1063/1.3242081
  • Teale, Andrew Michael; Coriani, Sonia & Helgaker, Trygve (2009). The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems. Journal of Chemical Physics.  ISSN 0021-9606.  130(10) . doi: 10.1063/1.3082285
  • Peach, MJG; Miller, AM; Teale, Andrew Michael & Tozer, DJ (2008). Adiabatic connection forms in density functional theory: H-2 and the He isoelectronic series. Journal of Chemical Physics.  ISSN 0021-9606.  129 . doi: 10.1063/1.2965531
  • Soncini, Alessandro; Teale, Andrew Michael; Helgaker, Trygve; De Proft, F & Tozer, DJ (2008). Maps of current density using density-functional methods. Journal of Chemical Physics.  ISSN 0021-9606.  129 . doi: 10.1063/1.2969104
  • Teale, Andrew Michael; De Proft, F & Tozer, DJ (2008). Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity. Journal of Chemical Physics.  ISSN 0021-9606.  129 . doi: 10.1063/1.2961035
  • Peach, Michael J. G.; Teale, Andrew Michael & Tozer, DJ (2007). Modeling the adiabatic connection in H_2. Journal of Chemical Physics.  ISSN 0021-9606.  126 . doi: 10.1063/1.2747248

Se alle arbeider i Cristin

  • Holzer, Christof; Teale, Andrew Michael; Hampe, Florian; Stopkowicz, Stella; Helgaker, Trygve & Klopper, Wim (2019). Erratum: “GW quasiparticle energies of atoms in strong magnetic fields” [J. Chem. Phys. 150, 214112 (2019)]. Journal of Chemical Physics.  ISSN 0021-9606.  151 . doi: https://doi.org/10.1063/1.5120100
  • Helgaker, Trygve; Borgoo, Alex; Dimitrova, Maria; Gauss, Jurgen; Hampe, Florian; Holzer, Christof; Klopper, Wim; Saue, Trond; Schwerdtfeger, Peter; Stopkowicz, Stella; Sundholm, Dage; Teale, Andrew Michael & Tellgren, Erik (2018). Diamagnetism and Paramagnetism in Atoms and Molecules.
  • Helgaker, Trygve; Borgoo, Alex; Gauss, Jurgen; Hampe, Florian; Klopper, Wim; Reimann, Sarah; Stopkowicz, Stella; Teale, Andrew Michael & Tellgren, Erik (2018). Closed-Shell Molecular Paramagnetism.
  • Borgoo, Alex; Tozer, David J.; Teale, Andrew Michael & Helgaker, Trygve (2016). Approximate orbital-free non-interacting kinetic energy density functionals from density scaling.
  • Borgoo, Alex; Teale, Andrew Michael & Helgaker, Trygve (2015). Excitation energies from ensemble DFT.
  • Borgoo, Alex; Teale, Andrew Michael & Helgaker, Trygve (2015). Excitation energies from ensemble DFT.
  • Tellgren, Erik; Teale, Andrew Michael; Ekström, Ulf Egil; Kvaal, Simen; Sagvolden, Espen & Helgaker, Trygve (2015). Current density functional theory for molecular systems in strong magnetic fields.
  • Borgoo, Alex; Teale, Andrew Michael & Helgaker, Trygve (2014). Ensemble energies: An alternative route to excitation energies.
  • Helgaker, Trygve; Borgoo, Alex; Ekström, Ulf Egil; Furness, James; Hoffmann, Mark; Kvaal, Simen; Lange, Kai Kaarvann; Reimann, Sarah; Sagvolden, Espen; Stopkowicz, Stella; Tellgren, Erik & Teale, Andrew Michael (2014). Density-Functional Theory in Magnetic Fields.
  • Helgaker, Trygve; Kvaal, Simen; Ekström, Ulf Egil & Teale, Andrew Michael (2014). Differentiable but Exact Formulation of Density-Functional Theory.
  • Helgaker, Trygve; Kvaal, Simen; Teale, Andrew Michael & Ekström, Ulf Egil (2014). Differentiable but Exact Formulation of Density-Functional Theory.
  • Helgaker, Trygve; Kvaal, Simen; Teale, Andrew Michael; Ekström, Ulf Egil; Jørgensen, Poul & Olsen, Jeppe (2014). Differentiable but Exact Formulation of Density-Functional Theory.
  • 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.
  • Teale, Andrew Michael; Furness, James; Tellgren, Erik; Ekström, Ulf Egil & Helgaker, Trygve (2014). Density Functional Theory for Molecules in Magnetic Fields.
  • Sagvolden, Espen; Tellgren, Erik; Kvaal, Simen; Ekström, Ulf Egil; Teale, Andrew Michael & Helgaker, Trygve (2013). Building blocks of Current Density Functional Theory.
  • Borgoo, Alex; Sagvolden, Espen; Teale, Andrew Michael; Knecht, Stefan; Savin, A & Helgaker, Trygve (2013). Adiabatic connection for ensemble energies: \\An alternative route to excitation energies.
  • Borgoo, Alex; Savin, A; Knecht, Stefan; Teale, Andrew Michael; Helgaker, Trygve & Sagvolden, Espen (2013). Adiabatic connection for ensemble energies: \\An alternative route to excitation energies.
  • Borgoo, Alex; Teale, Andrew Michael & Tozer, David J. (2013). Homogeneity under density scaling and kinetic energy of the non-interacting system.
  • Pedersen, Thomas Bondo; Rekkedal, Johannes Andreas; Iozzi, Maria Francesca; Coriani, Sonia; Teale, Andrew Michael & Helgaker, Trygve (2013). Molecular Properties in the Random Phase Approximation.
  • Sagvolden, Espen; Tellgren, Erik; Kvaal, Simen; Ekström, Ulf Egil; Teale, Andrew Michael & Helgaker, Trygve (2013). Building blocks of Current Density Functional Theory.
  • Teale, Andrew Michael (2008). Calculating accurate adiabatic connection curves from ab initio electronic densities.
  • Teale, Andrew Michael (2007). Optimized Effective Potentials for Orbital Dependent Functionals in DFT.
  • Teale, Andrew Michael (2007). Poster Presentation : CDFT2007.
  • Teale, Andrew Michael (2007). Poster Presentation : ESQC 07.
  • Teale, Andrew Michael (2007). Transition Metal NMR Chemical Shifts From Optimized Effective Potentials.

Se alle arbeider i Cristin

Publisert 14. juli 2010 12:40 - Sist endret 24. sep. 2012 12:46