Publications

The QUEST program has been used to generate data in the following publications

  1. The Coupling Constant Averaged Exchange–Correlation Energy Density”, T. J. P. Irons and A. M. Teale, Mol. Phys. 114, 484 (2016).
  2. Exchange-correlation functionals via local interpolation along the adiabatic connection”, S. Vuckovic, T. J. P. Irons, A. Savin, A. M. Teale and P. Gori-Giorgi, J. Chem. Theory Comput. 12, 2598 (2016).
  3. Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT”, S. Vuckovic, T. J. P. Irons, L. O. Wagner, A. M. Teale and P. Gori-Giorgi, Phys. Chem. Chem. Phys. 19, 6169 (2017).
  4. Efficient Calculation of Molecular Integrals over London Atomic Orbitals“, T. J. P. Irons, J. Zemen and A. M. Teale, J. Chem. Theory Comput. 13, 2598 (2017).
  5. Connections between variation principles at the interface of wave-function and density-functional theories“, T. J. P. Irons, J. W. Furness, M. S. Ryley, J. Zemen, T. Helgaker, A. M. Teale, J. Chem. Phys. 147, 134107 (2017).
  6. Kohn-Sham energy decomposition for molecules in a magnetic field“, S. Reimann, A. Borgoo, J. Austad, E. I. Tellgren, A. M. Teale, T. Helgaker and S. Stopkowicz, Mol. Phys. 117, 97 (2019).
  7. GW quasiparticle energies of atoms in strong magnetic fields“, C. Holzer, A. M. Teale, F. Hampe, S. Stopkowicz, T. Helgaker, W. Klopper, J. Chem. Phys. 150, 214112 (2019).
  8. Analysing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory“, T. J. P. Irons, L. Spence, G. David, B. Speake, T. Helgaker and A. M. Teale, J Phys Chem. A, in press (2020).