Browsing Kjemisk institutt by Author "Teale, Andrew Michael"

Now showing items 1-18 of 18

  • An Embedded Fragment Method for Molecules in Strong Magnetic Fields 
    Speake, Benjamin T.; Irons, Tom JP; Wibowo, Meilani; Johnson, Andrew G; David, Grégoire; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    An extension of the embedded fragment method for calculations on molecular clusters is presented, which includes strong external magnetic fields. The approach is flexible, allowing for calculations at the Hartree–Fock, ...
  • Calculating excitation energies by extrapolation along adiabatic connections 
    Rebolini, Elisa; Toulouse, Julien; Teale, Andrew Michael; Helgaker, Trygve; Savin, A (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2015)
    In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the ...
  • Choice of basic variables in current-density-functional theory 
    Tellgren, Erik; Kvaal, Simen; Sagvolden, Espen; Ekström, Ulf Egil; Teale, Andrew Michael; Helgaker, Trygve (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2012)
    The selection of basic variables in current-density-functional theory and formal properties of the resulting formulations are critically examined. Focus is placed on the extent to which the Hohenberg-Kohn theorem, ...
  • Connections between variation principles at the interface of wave-function and density-functional theories 
    Irons, Tom J P; Furness, James W.; Ryley, Matthew S.; Zemen, Jan; Helgaker, Trygve; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
    A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83, 040502(R) (2011)] for the determination of Kohn–Sham effective potentials is examined and extended to arbitrary electron-interaction strengths and ...
  • DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science 
    Teale, Andrew Michael; Helgaker, Trygve; Savin, Andreas; Adamo, Carlo; Aradi, Balint; Arbuznikov, Alexei V.; Ayers, Paul W.; Baerends, Evert Jan; Barone, Vincenzo; Calaminici, Patrizia; Cances, Eric; Carter, Emily A.; Chattaraj, Pratim Kumar; Chermette, Henry; Ciofini, Ilaria; Crawford, T. Daniel; de Proft, Frank; Dobson, John F.; Draxl, Claudia; Frauenheim, Thomas; Fromager, Emmanuel; Fuentealba, Patricio; Gagliardi, Laura; Galli, Giulia; Gao, Jaili; Geerlings, Paul; Gidopoulos, Nikitas I.; Gill, Peter M. W.; Gori-Giorgi, Paola; Görling, Andreas; Gould, Tim; Grimme, Stefan; Gritsenko, Oleg; Jensen, Hans Jørgen Aagaard; Johnson, Erin R.; Jones, Robert O.; Kaupp, Martin; Köster, Andreas M.; Kronik, Leeor; Krylov, Anna I.; Kvaal, Simen; Laestadius, Andre; Levy, Mel; Lewin, Mathieu; Liu, Shubin; Loos, Pierre-Francois; Maitra, Neepa T.; Neese, Frank; Perdew, John P.; Pernal, Katarzyna; Pernot, Pascal; Piecuch, Piotr; Rebolini, Elisa; Reining, Lucia; Romaniello, Pina; Ruzsinszky, Adrienn; Salahub, Dennis R.; Scheffler, Matthias; Schwerdtfeger, Peter; Staroverov, Viktor N.; Sun, Jianwei; Tellgren, Erik Ingemar; Tozer, David J.; Trickey, Samuel B.; Ullrich, Carsten A.; Vela, Alberto; Vignale, Giovanni; Wesolowski, Tomasz A.; Xu, Xin; Yang, Weitao (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method ...
  • Extending conceptual DFT to include external variables: the influence of magnetic fields 
    Francotte, Robin; Irons, Tom J. P.; Teale, Andrew Michael; de Proft, Frank; Geerlings, Paul (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant ...
  • Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection 
    Reimann, Sarah; Borgoo, Alex; Tellgren, Erik; Teale, Andrew Michael; Helgaker, Trygve (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
    We study the effects of magnetic fields in the context of magnetic field density-functional theory (BDFT), where the energy is a functional of the electron density ρ and the magnetic field B. We show that this approach is ...
  • Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods 
    Wibowo, Meilani; Irons, Tom J. P.; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)
    An implementation of real-time time-dependent Hartree–Fock (RT-TDHF) and current density functional theory (RT-TDCDFT) for molecules in strong uniform magnetic fields is presented. In contrast to earlier implementations, ...
  • Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study 
    Teale, Andrew Michael; Irons, Tom JP; Huynh, Bang C.; de Proft, Frank; Geerlings, Paul (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    is studied in the context of recent extensions of conceptual density functional theory to include additional variables such as external magnetic fields. From conceptual DFT studies on atoms in strong magnetic fields, changes ...
  • Optimizing Molecular Geometries in Strong Magnetic Fields 
    Irons, Tom J. P.; David, Grégoire; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)
    An efficient implementation of geometrical derivatives at the Hartree–Fock (HF) and current-density functional theory (CDFT) levels is presented for the study of molecular structure in strong magnetic fields. The required ...
  • QSym 2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure 
    Huynh, Bang C.; Wibowo-Teale, Meilani; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2024)
    Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry ...
  • Range-dependent adiabatic connections 
    Teale, Andrew Michael; Coriani, Sonia; Helgaker, Trygve (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2012)
    Recently, we have implemented a scheme for the calculation of the adiabatic connection linking the Kohn-Sham system to the physical, interacting system. This scheme uses a generalized Lieb functional, in which the ...
  • Real-time time-dependent self-consistent field methods with dynamic magnetic fields 
    Wibowo-Teale, Meilani; Ennifer, Benjamin J.; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    The first finite basis set implementation of the real-time time-dependent self-consistent field method in a dynamic (time-dependent) magnetic field using London atomic orbitals (LAOs) is presented. The accuracy of the ...
  • Revealing the exotic structure of molecules in strong magnetic fields 
    Pemberton, Miles J.; Irons, Tom J. P.; Helgaker, Trygve; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    A novel implementation for the calculation of molecular gradients under strong magnetic fields is employed at the current-density functional theory level to optimize the geometries of molecular structures, which change ...
  • Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison between Energy-and Variance-Based Approaches 
    David, Grégoire; Irons, Tom J. P.; Fouda, Adam E. A.; Furness, James W.; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)
    Self-consistent field methods for excited states offer an attractive low-cost route to study not only excitation energies but also properties of excited states. Here, we present the generalization of two self-consistent ...
  • Semiempirical Methods for Molecular Systems in Strong Magnetic Fields 
    Cheng, Chi Y.; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    A general scheme is presented to extend semiempirical methods to include the effects of arbitrary strength magnetic fields, while maintaining computational efficiency. The approach utilizes three main modifications; a ...
  • Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs 
    Irons, Tom J. P.; Garner, Adam; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)
    Stagnation graphs provide a useful tool to analyze the main topological features of the often complicated vector field associated with magnetically induced currents. Previously, these graphs have been constructed using ...
  • Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method 
    Wibowo, Meilani; Huynh, Bang C.; Cheng, Chi Y.; Irons, Tom JP; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    The maximum overlap method (MOM) provides a simple but powerful approach for performing calculations on excited states by targeting solutions with non-Aufbau occupations from a reference set of molecular orbitals. In this ...