All Outputs (7)

Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT (2024)
Journal Article

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

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

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

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.

Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method (2022)
Journal Article

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 work, the MOM is used to acc... Read More about Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method.

An Embedded Fragment Method for Molecules in Strong Magnetic Fields (2022)
Journal Article

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, current-density-functional theo... Read More about An Embedded Fragment Method for Molecules in Strong Magnetic Fields.

Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods (2021)
Journal Article

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, the present work enables the... Read More about Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods.