Outputs (46)

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.

Capturing the electron–electron cusp with the coupling-constant averaged exchange–correlation hole: A case study for Hooke’s atoms (2024)
Journal Article

In density-functional theory, the exchange–correlation (XC) energy can be defined exactly through the coupling-constant (λ) averaged XC hole n¯xc(r, r′), representing the probability depletion of finding an electron at r′ due to an electron at r. Acc... Read More about Capturing the electron–electron cusp with the coupling-constant averaged exchange–correlation hole: A case study for Hooke’s atoms.

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.

Source code for QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure (2023)
Other

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.

Semiempirical Methods for Molecular Systems in Strong Magnetic Fields (2023)
Journal Article

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.

Nicholas A. Besley (1972–2021) (2023)
Journal Article

Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study (2022)
Journal Article

The effect of strong magnetic fields on the charge distribution of the hydrogen halides, H2O and NH3 is studied in the context of recent extensions of conceptual density functional theory to include additional variables such as external magnetic fiel... Read More about Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study.

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.