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Structural and electronic studies of substituted m-terphenyl lithium complexes (2020)
Journal Article
Valentine, A. J., Geer, A. M., Taylor, L. J., Teale, A. M., Wood, K. E., Williams, H. E. L., …Kays, D. L. (2021). Structural and electronic studies of substituted m-terphenyl lithium complexes. Dalton Transactions, 50(2), 722-728. https://doi.org/10.1039/d0dt03972a

The effect of para-substitution upon the structural and electronic properties of a series of m-terphenyl lithium complexes [R-Ar#-Li]2 (R = t-Bu 1, SiMe32, H 3, Cl 4, CF35; where R-Ar# = 2,6-{2,6-Xyl}2-4-R-C6H2 and 2,6-Xyl = 2,6-Me2C6H3) has been inv... Read More about Structural and electronic studies of substituted m-terphenyl lithium complexes.

Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory (2020)
Journal Article
Irons, T. J. P., Spence, L., David, G., Speake, B. T., Helgaker, T., & Teale, A. M. (2020). Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory. Journal of Physical Chemistry A, 124(7), 1321-1333. https://doi.org/10.1021/acs.jpca.9b10833

A suite of tools for the analysis of magnetically induced currents is introduced. These are applicable to both the weak-field regime, well described by linear response perturbation theory, and to the strong-field regime, which is inaccessible to such... Read More about Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory.

GW quasiparticle energies of atoms in strong magnetic fields (2019)
Journal Article
Holzer, C., Teale, A. M., Hampe, F., Stopkowicz, S., Helgaker, T., & Klopper, W. (2019). GW quasiparticle energies of atoms in strong magnetic fields. Journal of Chemical Physics, 150(21), Article 214112. https://doi.org/10.1063/1.5093396

Quasiparticle energies of the atoms H–Ne have been computed in the GW approximation in the presence of strong magnetic fields with field strengths varying from 0 to 0.25 atomic units (0.25 B 0 =0.25 ℏe −1 a −2 0 ≈58 763 0.25 B0=0.25 ℏe−1a0−2≈58 763 T... Read More about GW quasiparticle energies of atoms in strong magnetic fields.

Kohn–Sham energy decomposition for molecules in a magnetic field (2018)
Journal Article
Reimann, S., Borgoo, A., Austad, J., Tellgren, E. I., Teale, A. M., Helgaker, T., & Stopkowicz, S. (2019). Kohn–Sham energy decomposition for molecules in a magnetic field. Molecular Physics, 117(1), 97-109. https://doi.org/10.1080/00268976.2018.1495849

We study the total molecular electronic energy and its Kohn–Sham components within the framework of magnetic-field density-functional theory (BDFT), an alternative to current-dependent density-functional theory (CDFT) for molecules in the presence of... Read More about Kohn–Sham energy decomposition for molecules in a magnetic field.

Accelerating Kohn–Sham response theory using density fitting and the auxiliary-density-matrix method (2018)
Journal Article
Kumar, C., Fliegl, H., Jensen, F., Teale, A. M., Reine, S., & Kjaergaard, T. (in press). Accelerating Kohn–Sham response theory using density fitting and the auxiliary-density-matrix method. International Journal of Quantum Chemistry, https://doi.org/10.1002/qua.25639

An extension of the formulation of the atomic‐orbital‐based response theory of Larsen et al., JCP 113, 8909 (2000) is presented. This new framework has been implemented in LSDalton and allows for the use of Kohn‐Sham density‐functional theory with ap... Read More about Accelerating Kohn–Sham response theory using density fitting and the auxiliary-density-matrix method.

Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection (2018)
Journal Article
Rebolini, E., Teale, A. M., Helgaker, T., Savin, A., & Toulouse, J. (2018). Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection. Molecular Physics, 116(11), 1443-1451. https://doi.org/10.1080/00268976.2017.1422811

A Görling–Levy (GL)-based perturbation theory along the range-separated adiabatic connection is assessed for the calculation of electronic excitation energies. In comparison with the Rayleigh–Schrödinger (RS)-based perturbation theory this GL-based p... Read More about Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection.

Uniform magnetic fields in density-functional theory (2018)
Journal Article
Tellgren, E. I., Laestadius, A., Helgaker, T., Kvaal, S., & Teale, A. M. (2018). Uniform magnetic fields in density-functional theory. Journal of Chemical Physics, 148, Article 024101. https://doi.org/10.1063/1.5007300

We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional Density Functional Theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term LDFT,... Read More about Uniform magnetic fields in density-functional theory.

Connections between variation principles at the interface of wave-function and density-functional theories (2017)
Journal Article
Irons, T. J., Furness, J. W., Ryley, M. S., Zemen, J., Helgaker, T., & Teale, A. M. (2017). Connections between variation principles at the interface of wave-function and density-functional theories. Journal of Chemical Physics, 147(13), Article 134107. https://doi.org/10.1063/1.4985883

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 ex- tended to arbitrary electron-interaction strengths and to mixed states. Comparis... Read More about Connections between variation principles at the interface of wave-function and density-functional theories.

Magnetic-field density-functional theory (BDFT): lessons from the adiabatic connection (2017)
Journal Article
Reimann, S., Borgoo, A., Tellgren, E. I., Teale, A. M., & Helgaker, T. (2017). Magnetic-field density-functional theory (BDFT): lessons from the adiabatic connection. Journal of Chemical Theory and Computation, 13(9), 4089-4100. https://doi.org/10.1021/acs.jctc.7b00295

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 p and the magnetic field B. We show that this approach is a worthwhile alternative to... Read More about Magnetic-field density-functional theory (BDFT): lessons from the adiabatic connection.

Efficient calculation of molecular integrals over London atomic orbitals (2017)
Journal Article
Irons, T. J., Zemen, J., & Teale, A. M. (in press). Efficient calculation of molecular integrals over London atomic orbitals. Journal of Chemical Theory and Computation, https://doi.org/10.1021/acs.jctc.7b00540

The use of London atomic orbitals (LAOs) in a non-perturbative manner enables the determination of gauge-origin invariant energies and properties for molecular species in arbitrarily strong magnetic fields. Central to the efficient implementation of... Read More about Efficient calculation of molecular integrals over London atomic orbitals.

Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT (2017)
Journal Article
Vuckovic, S., Irons, T. J., Wagner, L. O., Teale, A. M., & Gori-Giorgi, P. (2017). Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT. Physical Chemistry Chemical Physics, 19, https://doi.org/10.1039/C6CP08704C

We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate functionals for t... Read More about Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT.

Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection (2016)
Journal Article
Vuckovic, S., Irons, T. J., Savin, A., Teale, A. M., & Gori-Giorgi, P. (2016). Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection. Journal of Chemical Theory and Computation, 12(6), 2598-2610. https://doi.org/10.1021/acs.jctc.6b00177

The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange?correlation hole. These local models are more amena... Read More about Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection.

Electron localisation function in current-density-functional theory (2016)
Journal Article
Furness, J. W., Ekström, U., Helgaker, T., & Teale, A. M. (2016). Electron localisation function in current-density-functional theory. Molecular Physics, 114(7-8), 1415-1422. https://doi.org/10.1080/00268976.2015.1133859

We present a generalisation of the electron localisation function (ELF) to current-density-functional theory as a descriptor for the properties of molecules in the presence of magnetic fields. The resulting current ELF (cELF) is examined for a range... Read More about Electron localisation function in current-density-functional theory.

The coupling constant averaged exchange–correlation energy density (2015)
Journal Article
Irons, T. J., & Teale, A. M. (2016). The coupling constant averaged exchange–correlation energy density. Molecular Physics, 114(3-4), 1-14. https://doi.org/10.1080/00268976.2015.1096424

The exchange–correlation energy, central to density-functional theory, may be represented in terms of the coupling constant averaged (CCA) exchange–correlation energy density. We present an approach to calculate the CCA energy density using accurate... Read More about The coupling constant averaged exchange–correlation energy density.

Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants (2015)
Journal Article
Cheng, C. Y., Ryley, M. S., Peach, M. J., Tozer, D. J., Helgaker, T., & Teale, A. M. (2015). Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants. Molecular Physics, 113(13-14), 1937-1951. https://doi.org/10.1080/00268976.2015.1024182

The Tamm-Dancoff approximation (TDA) can be applied to the computation of excitation energies using time-dependent Hartree-Fock (TD-HF) and time-dependent density-functional theory (TD-DFT). In addition to simplifying the resulting response equations... Read More about Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants.