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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.

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.

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.

Semiempirical Methods for Molecular Systems in Strong Magnetic Fields (2023)
Journal Article
Cheng, C. Y., & Wibowo-Teale, A. M. (2023). Semiempirical Methods for Molecular Systems in Strong Magnetic Fields. Journal of Chemical Theory and Computation, 19(18), 6226-6241. https://doi.org/10.1021/acs.jctc.3c00671

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 London atomic orbital (LAO) basi... Read More about Semiempirical Methods for Molecular Systems in Strong Magnetic Fields.