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Modeling interactions between rubidium atom and magnetometer cell wall molecules (2024)
Journal Article
David, G., Wibowo-Teale, A. M., & Rogers, D. M. (2024). Modeling interactions between rubidium atom and magnetometer cell wall molecules. Journal of Chemical Physics, 161(1), Article 014301. https://doi.org/10.1063/5.0201903

Magnetometer cell wall coat molecules play an important role in preserving the lifetime of pumped alkali metal atoms for use in magnetometers that are capable of measuring very small magnetic fields. The goal of this study is to help rationalize the... Read More about Modeling interactions between rubidium atom and magnetometer cell wall molecules.

Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT (2024)
Journal Article
Wibowo-Teale, M., Huynh, B. C., Wibowo-Teale, A. M., De Proft, F., & Geerlings, P. (2024). Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT. Physical Chemistry Chemical Physics, 26(21), 15156-15180. https://doi.org/10.1039/D4CP00799A

The extension of conceptual density-functional theory (conceptual DFT) to include external electromagnetic fields in chemical systems is utilised to investigate the effects of strong magnetic fields on the electronic charge distribution and its conse... Read More about Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT.

QSym2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure (2023)
Journal Article
Huynh, B. C., Wibowo-Teale, M., & Wibowo-Teale, A. M. (2024). QSym2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure. Journal of Chemical Theory and Computation, 20(1), 114–133. https://doi.org/10.1021/acs.jctc.3c01118

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 breaking effects, especial... Read More about QSym2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure.

QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure (2023)
Journal Article
Huynh, B., Wibowo-Teale, M., & Wibowo-Teale, A. (2024). QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure. Journal of Chemical Theory and Computation, 20(1), 114-133. https://doi.org/10.1021/acs.jctc.3c01118

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 breaking effects, especial... Read More about QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure.

Real-time time-dependent self-consistent field methods with dynamic magnetic fields (2023)
Journal Article
Wibowo-Teale, M., Ennifer, B. J., & Wibowo-Teale, A. M. (2023). Real-time time-dependent self-consistent field methods with dynamic magnetic fields. Journal of Chemical Physics, 159(10), Article 104102. https://doi.org/10.1063/5.0160317

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 finite basis approach using LAOs... Read More about Real-time time-dependent self-consistent field methods with dynamic magnetic fields.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022)
Journal Article
Teale, A. M., Helgaker, T., Savin, A., Adamo, C., Aradi, B., Arbuznikov, A. V., …Yang, W. (2022). DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics, 24(47), 28700-28781. https://doi.org/10.1039/d2cp02827a

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 developers and practitioners. The... Read More about DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.

Structural and Electronic Studies of Substituted m-Terphenyl Group 12 Complexes (2022)
Journal Article
Valentine, A. J., Taylor, L. J., Geer, A. M., Huke, C. D., Wood, K. E., Tovey, W., …Kays, D. L. (2022). Structural and Electronic Studies of Substituted m-Terphenyl Group 12 Complexes. Organometallics, 41(11), 1426-1433. https://doi.org/10.1021/acs.organomet.2c00156

The effects of para-substitution on the structural and electronic properties of four series of two-coordinate m-terphenyl Group 12 complexes (R-Ar#)2M (M = Zn, Cd, Hg; R = t-Bu 1-3, SiMe34-6, Cl 7-9, CF310-12, where R-Ar#= 2,6-{2,6-Xyl}2-4-R-C6H2and... Read More about Structural and Electronic Studies of Substituted m-Terphenyl Group 12 Complexes.

Optimizing Molecular Geometries in Strong Magnetic Fields (2021)
Journal Article
Irons, T. J. P., David, G., & Teale, A. M. (2021). Optimizing Molecular Geometries in Strong Magnetic Fields. Journal of Chemical Theory and Computation, 17(4), 2166–2185. https://doi.org/10.1021/acs.jctc.0c01297

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 integral derivatives are con... Read More about Optimizing Molecular Geometries in Strong Magnetic Fields.

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.

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.

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.

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.