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- Centre for Quantum Computation and Communication TechnologyAU38 papers
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Showing 2017 · physics.chem-phShow all
3 papers · 2 filters
physics.chem-ph2017★ 8 cited
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…
physics.chem-ph2017★ 84 cited
'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…
physics.chem-ph2017★ 128 cited
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…