128 citations · 1.2k across the 43 of their papers we have counts for
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Evaluation of van der Waals density functionals for layered materials
Sherif Abdulkader Tawfik, Tim Gould, Catherine Stamp +1
In 2012, Bjorkman et al. posed the question "Are we van der Waals ready?" [J. Phys.: Condens. Matter, 2012, 24, 424218] about the ability of ab initio modelling to reproduce van de…
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…
Moiré pattern interlayer potentials in van der Waals materials from random-phase approximation calculations
Nicolas Leconte, Jeil Jung, Sébastien Lebègue +1
Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two dimensional material assemblies where lon…
'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…