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- Centre for Quantum Computation and Communication TechnologyAU38 papers
- Australian Research CouncilAU23 papers
- The University of QueenslandAU22 papers
- Australian National UniversityAU11 papers
- UNSW SydneyAU9 papers
- Centre National de la Recherche ScientifiqueFR8 papers
- Monash UniversityAU7 papers
- Commonwealth Scientific and Industrial Research OrganisationAU6 papers
- Macquarie UniversityAU6 papers
- University of OxfordGB6 papers
- National University of SingaporeSG5 papers
- The University of SydneyAU5 papers
8 papers · 1 filter
Nuclear cusps and singularities in the non-additive kinetic potential bi-functional from analytical inversion
Mojdeh Banafsheh, Tomasz A. Wesolowski, Tim Gould +2
The non-additive kinetic potential is a key quantity in density-functional theory (DFT) embedding methods, such as frozen density embedding theory and partition DF…
Laser-Induced Graphitisation of Diamond Under 30 fs Laser Pulse Irradiation
Bakhtiar Ali, Han Xu, Dashavir Chetty +3
The degree of laser-induced graphitisation from a sp3-bonded to a sp2-bonded carbon fraction in a single crystal chemical vapour deposited (CVD) diamond under a varying fluence of…
Casimir-Polder size consistency -- a constraint violated by some dispersion theories
Tim Gould, Julien Toulouse, János Ángyán +1
A key goal in quantum chemistry methods, whether ab initio or otherwise, is to achieve size consistency. In this manuscript we formulate the related idea of "Casimir-Polder size co…
'Hartree-exchange' in ensemble density functional theory: Avoiding the non-uniqueness disaster
Tim Gould, Stefano Pittalis
Ensemble density functional theory is a promising method for the efficient and accurate calculation of excitations of quantum systems, at least if useful functionals can be develop…
A fractionally ionic approach to polarizability and van der Waals many-body dispersion calculations
Tim Gould, Sébastien Lebègue, János G. Ángyán +1
By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van d…
How polarizabilities and coefficients actually vary with atomic volume
Tim Gould
In this work we investigate how atomic coefficients and static dipole polarizabilities scale with effective volume. We show, using confined atoms covering rows 1-5 of the…