Publications

Recent Highlights

Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods
Recently we presented the first RT-TDCDFT implementation allowing application of current density-functional theory to excitations in strong magnetic fields
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Optimizing Molecular Geometries in Strong Magnetic Fields
A new efficient implementation of molecular gradients in strong magnetic fields is presented. Including the first-ever implementation of CDFT analytic gradients.
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Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method
We present an all electron implementation of orbital-free density-functional theory with a robust Trust-Region IMage (TRIM) optimization approach.
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Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory
We propose a scheme for analysing magnetically induced currents in 3D molecular systems.
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Journal Articles

    2021

  1. Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method

    Matthew S. Ryley, Michael Withnall, Tom J. P. Irons, Trygve Helgaker, Andrew M. Teale

    The Journal of Physical Chemistry A, 125, 459-475 (2021).


  2. Structural and electronic studies of substituted m-terphenyl lithium complexes

    Andrew J. Valentine, Ana M. Geer, Laurence J. Taylor, Andrew M. Teale, Katherine E. Wood, Huw E. L. Williams, William Lewis, Stephen P. Argent, Jonathan McMaster, Deborah L. Kays

    Dalton Transactions, 50, 722-728 (2021).


  3. Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods

    Meilani Wibowo, Tom J. P. Irons, Andrew M. Teale

    Journal of Chemical Theory and Computation, 17, 2137-2165 (2021).


  4. Optimizing Molecular Geometries in Strong Magnetic Fields

    Tom J. P. Irons, Gregoire David, Andrew M. Teale

    Journal of Chemical Theory and Computation, 17, 2166-2185 (2021).


  5. Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs

    Tom J. P. Irons, Adam Garner, Andrew M. Teale

    Chemistry, 3, 916-934 (2021).


  6. Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches

    Grégoire David, Tom J. P. Irons, Adam E. A. Fouda, James W. Furness, Andrew M. Teale

    Journal of Chemical Theory and Computation, 17, 5492-5508 (2021).


    7. 2020

  7. Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory

    Tom J. P. Irons, Lucy Spence, Gregoire David, Benjamin T. Speake, T. Helgaker, Andrew M. Teale

    The Journal of Physical Chemistry A, 124, 1321-1333 (2020).


    8. 2019

  8. GW quasiparticle energies of atoms in strong magnetic fields

    Christof Holzer, Andrew M. Teale, Florian Hampe, Stella Stopkowicz, Trygve Helgaker, Wim Klopper

    The Journal of Chemical Physics, 150, 214112 (2019).


  9. Kohn-Sham energy decomposition for molecules in a magnetic field

    Sarah Reimann, Alex Borgoo, Jon Austad, Erik I. Tellgren, Andrew M. Teale, Trygve Helgaker, Stella Stopkowicz

    Molecular Physics, 117, 97-109 (2019).


    10. 2018

  10. Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method

    Chandan Kumar, Heike Fliegl, Frank Jensen, Andrew M. Teale, Simen Reine, Thomas Kjaergaard

    International Journal of Quantum Chemistry, 118, e25639 (2018).


  11. Uniform magnetic fields in density-functional theory

    Erik I. Tellgren, Andre Laestadius, Trygve Helgaker, Simen Kvaal, Andrew M. Teale

    The Journal of Chemical Physics, 148, 024101 (2018).


  12. Excitation energies from Görling-Levy perturbation theory along the range-separated adiabatic connection

    Elisa Rebolini, Andrew M. Teale, Trygve Helgaker, Andreas Savin, Julien Toulouse

    Molecular Physics, 116, 1443--1451 (2018).


    13. 2017

  13. Connections between variation principles at the interface of wave-function and density-functional theories

    Tom J. P. Irons, James W. Furness, Matthew S. Ryley, Jan Zemen, Trygve Helgaker, Andrew M. Teale

    The Journal of Chemical Physics, 147, 134107 (2017).


  14. Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection

    Sarah Reimann, Alex Borgoo, Erik I. Tellgren, Andrew M. Teale, Trygve Helgaker

    Journal of Chemical Theory and Computation, 13, 4089-4100 (2017).


  15. Efficient Calculation of Molecular Integrals over London Atomic Orbitals

    Tom J. P. Irons, Jan Zemen, Andrew M. Teale

    Journal of Chemical Theory and Computation, 13, 3636-3649 (2017).


  16. Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT

    Stefan Vuckovic, Tom J. P. Irons, Lucas O. Wagner, Andrew M. Teale, Paola Gori-Giorgi

    Phys. Chem. Chem. Phys., 19, 6169-6183 (2017).


    17. 2016

  17. Exchange-Correlation Functionals via Local Interpolation along the Adiabatic Connection

    Stefan Vuckovic, Tom J. P. Irons, Andreas Savin, Andrew M. Teale, Paola Gori-Giorgi

    Journal of Chemical Theory and Computation, 12, 2598--2610 (2016).


  18. Electron localisation function in current-density-functional theory

    James W. Furness, Ulf Ekström, Trygve Helgaker, Andrew M. Teale

    Molecular Physics, 114, 1415-1422 (2016).


    19. 2015

  19. The coupling constant averaged exchange-correlation energy density

    Tom J. P. Irons, Andrew M. Teale

    Molecular Physics, , 1--14 (2015).


  20. Alternative Representations of the Correlation Energy in Density-Functional Theory: A Kinetic-Energy Based Adiabatic Connection

    Andrew M. Teale, Trygve Helgaker, Andreas Savin

    Journal of the Chinese Chemical Society, 63, 121-128 (2015).


  21. Fractional Electron Loss in Approximate DFT and Hartree-Fock Theory

    Michael J. G. Peach, Andrew M. Teale, Trygve Helgaker, David J. Tozer

    Journal of Chemical Theory and Computation, 11, 5262-5268 (2015).


  22. Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals

    James W. Furness, Joachim Verbeke, Erik I. Tellgren, Stella Stopkowicz, Ulf Ekström, Trygve Helgaker, Andrew M. Teale

    Journal of Chemical Theory and Computation, 11, 4169-4181 (2015).


  23. Excited states from range-separated density-functional perturbation theory

    Elisa Rebolini, Julien Toulouse, Andrew M. Teale, Trygve Helgaker, Andreas Savin

    Molecular Physics, 113, 1740-1749 (2015).


  24. Molecular properties in the Tamm-Dancoff approximation: indirect nuclear spin{ extendash}spin coupling constants

    Chi Y. Cheng, Matthew S. Ryley, Michael J.G. Peach, David J. Tozer, Trygve Helgaker, Andrew M. Teale

    Molecular Physics, 113, 1937-1951 (2015).


  25. Calculating excitation energies by extrapolation along adiabatic connections

    Elisa Rebolini, Julien Toulouse, Andrew M. Teale, Trygve Helgaker, Andreas Savin

    Physical Review A, 91, (2015).


  26. The importance of current contributions to shielding constants in density-functional theory

    Sarah Reimann, Ulf Ekström, Stella Stopkowicz, Andrew M. Teale, Alex Borgoo, Trygve Helgaker

    Physical Chemistry Chemical Physics, 17, 18834--18842 (2015).


    27. 2014

  27. Excitation energies along a range-separated adiabatic connection

    Elisa Rebolini, Julien Toulouse, Andrew M. Teale, Trygve Helgaker, Andreas Savin

    The Journal of Chemical Physics, 141, 044123 (2014).


  28. Differentiable but exact formulation of density-functional theory

    Simen Kvaal, Ulf Ekström, Andrew M. Teale, Trygve Helgaker

    The Journal of Chemical Physics, 140, 18A518 (2014).


  29. Non-perturbative calculation of molecular magnetic properties within current-density functional theory

    E. I. Tellgren, A. M. Teale, J. W. Furness, K. K. Lange, U. Ekström, T. Helgaker

    The Journal of Chemical Physics, 140, 034101 (2014).


  30. Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach

    A. M. Teale, F. De Proft, P. Geerlings, D. J. Tozer

    Phys. Chem. Chem. Phys., 16, 14420-14434 (2014).


  31. Revisiting the density scaling of the non-interacting kinetic energy

    Alex Borgoo, Andrew M. Teale, David J. Tozer

    Phys. Chem. Chem. Phys., 16, 14578-14583 (2014).


  32. New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations

    Eleanor R. Turpin, Sam Mulholland, Andrew M. Teale, Boyan B. Bonev, Jonathan D. Hirst

    , 4, 48621-48631 (2014).


  33. Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method

    Ireneusz Grabowski, Eduardo Fabiano, Andrew M. Teale, Szymon Smiga, Adam Buksztel, Fabio Della Sala

    The Journal of Chemical Physics, 141, 024113 (2014).


  34. The Dalton quantum chemistry program system

    Kestutis Aidas, Celestino Angeli, Keld L. Bak, Vebjorn Bakken, Radovan Bast, Linus Boman, Ove Christiansen, Renzo Cimiraglia, Sonia Coriani, Pal Dahle, Erik K. Dalskov, Ulf Ekstrom, Thomas Enevoldsen, Janus J. Eriksen, Patrick Ettenhuber, Berta Fernandez, Lara Ferrighi, Heike Fliegl, Luca Frediani, Kasper Hald, Asger Halkier

    Wiley Interdisciplinary Reviews-Computational Molecular Science, 4, 269-284 (2014).


  35. A density difference based analysis of orbital-dependent exchange- correlation functionals

    Ireneusz Grabowski, Andrew M. Teale, Eduardo Fabiano, Szymon Smiga, Adam Buksztel, Fabio Della Sala

    Molecular Physics, 112, 700-710 (2014).


    36. 2013

  36. Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory

    Alexandrina Stoyanova, Andrew M. Teale, Julien Toulouse, Trygve Helgaker, Emmanuel Fromager

    The Journal of Chemical Physics, 139, 134113 (2013).


  37. Communication: Analytic gradients in the random-phase approximation

    Johannes Rekkedal, Sonia Coriani, Maria Francesca Iozzi, Andrew M. Teale, Trygve Helgaker, Thomas Bondo Pedersen

    The Journal of Chemical Physics, 139, 081101 (2013).


  38. Analysis of double-hybrid density functionals along the adiabatic connection

    Yann Cornaton, Odile Franck, Andrew M. Teale, Emmanuel Fromager

    Molecular Physics, 111, 1275-1294 (2013).


  39. High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems

    J. Komasa, R. Slupski, K. Jankowski, J. Wasilewski, A. M. Teale

    The Journal of Chemical Physics, 138, 164306 (2013).


  40. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations

    Andrew M. Teale, Ola B. Lutnaes, Trygve Helgaker, David J. Tozer, Jürgen Gauss

    The Journal of Chemical Physics, 138, 024111 (2013).


    41. 2012

  41. Choice of basic variables in current-density-functional theory

    Erik I. Tellgren, Simen Kvaal, Espen Sagvolden, Ulf Ekström, Andrew M. Teale, Trygve Helgaker

    Physical Review A, 86, (2012).


  42. Effective homogeneity of the exchange{ extendash}correlation and non-interacting kinetic energy functionals under density scaling

    Alex Borgoo, Andrew M. Teale, David J. Tozer

    The Journal of Chemical Physics, 136, 034101 (2012).


    43. 2011

  43. Dispersion interactions in density-functional theory: An adiabatic-connection analysis

    Marie D. Stromsheim, Naveen Kumar, Sonia Coriani, Espen Sagvolden, Andrew M. Teale, Trygve Helgaker

    The Journal of Chemical Physics, 135, 194109 (2011).


  44. Spin flipping in ring-coupled-cluster-doubles theory

    Wim Klopper, Andrew M. Teale, Sonia Coriani, Thomas Bondo Pedersen, Trygve Helgaker

    Chemical Physics Letters, 510, 147-153 (2011).


  45. Comparing ab initio density-functional and wave function theories: The impact of correlation on the electronic density and the role of the correlation potential

    Ireneusz Grabowski, Andrew M. Teale, Szymon Smiga, Rodney J. Bartlett

    The Journal of Chemical Physics, 135, 114111 (2011).


    46. 2010

  46. Range-dependent adiabatic connections

    A. M. Teale, S. Coriani, T. Helgaker

    The Journal of Chemical Physics, 133, 164112 (2010).


  47. Shielding Constants and Chemical Shifts in DFT: Influence of Optimized Effective Potential and Coulomb-Attenuation

    Michael J. G. Peach, John A. Kattirtzi, Andrew M. Teale, David J. Tozer

    The Journal of Physical Chemistry A, 114, 7179-7186 (2010).


  48. Accurate calculation and modeling of the adiabatic connection in density functional theory

    A. M. Teale, S. Coriani, T. Helgaker

    The Journal of Chemical Physics, 132, 164115 (2010).


    49. 2009

  49. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations

    Ola B. Lutnaes, Andrew M. Teale, Trygve Helgaker, David J. Tozer, Kenneth Ruud, Jürgen Gauss

    The Journal of Chemical Physics, 131, 144104 (2009).


  50. The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems

    A. M. Teale, S. Coriani, T. Helgaker

    The Journal of Chemical Physics, 130, 104111 (2009).


    51. 2008

  51. Maps of current density using density-functional methods

    A. Soncini, A. M. Teale, T. Helgaker, F. De Proft, D. J. Tozer

    The Journal of Chemical Physics, 129, 074101 (2008).


  52. Adiabatic connection forms in density functional theory: H2 and the He isoelectronic series

    Michael J. G. Peach, Adam M. Miller, Andrew M. Teale, David J. Tozer

    The Journal of Chemical Physics, 129, 064105 (2008).


  53. Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity

    Andrew M. Teale, Frank De Proft, David J. Tozer

    The Journal of Chemical Physics, 129, 044110 (2008).


    54. 2007

  54. Modeling the adiabatic connection in H2

    Michael J. G. Peach, Andrew M. Teale, David J. Tozer

    The Journal of Chemical Physics, 126, 244104 (2007).


  55. Transition metal NMR chemical shifts from optimized effective potentials

    Andrew M. Teale, Aron J. Cohen, David J. Tozer

    The Journal of Chemical Physics, 126, 074101 (2007).


    56. 2006

  56. Rotational gTensors Calculated Using Hybrid Exchange-Correlation Functionals with the Optimized Effective Potential Approach

    Andrew M. Teale, Trygve Helgaker, David J. Tozer

    Journal of Chemical Theory and Computation, 2, 827-834 (2006).


  57. The intramolecular beta-fluorine...ammonium interaction in 4- and 8-membered rings

    Natalie E. J. Gooseman, David O\'Hagan, Alexandra M. Z. Slawin, Andrew M. Teale, David J. Tozer, Robert J. Young

    Chemical Communications, 30, 3190-3192 (2006).


    58. 2005

  58. Ground- and excited-state diatomic bond lengths, vibrational levels, and potential-energy curves from conventional and localized Hartree{ extendash}Fock-based density-functional theory

    Andrew M. Teale, David J. Tozer

    The Journal of Chemical Physics, 122, 034101 (2005).


  59. Exchange methods in Kohn-Sham theory

    Andrew M. Teale, David J. Tozer

    Physical Chemistry Chemical Physics, 7, 2991 (2005).


    60. 2004

  60. Exchange representations in Kohn-Sham NMR shielding calculations

    Andrew M Teale, David J Tozer

    Chemical Physics Letters, 383, 109-114 (2004).


Conference Proceedings

    2015

  1. Excitation energies from ensemble DFT

    Alex Borgoo, Andy M. Teale, Trygve Helgaker

    AIP Conference Proceedings 1702, 090049 (2015).


    2. 2012

  2. Range-dependent adiabatic connections

    A. M. Teale, S. Coriani, T. Helgaker

    AIP Conference Proceedings 1504, 92 (2012).