128 citations · 1.2k across the 43 of their papers we have counts for
5 papers · 1 filter
Polymorphism of Bulk Boron Nitride
Claudio Cazorla, Tim Gould
Boron nitride (BN) is a material with outstanding technological promise because of its exceptional thermochemical stability, structural, electronic and thermal conductivity propert…
Density-driven correlations in many-electron ensembles: theory and application for excited states
Tim Gould, Stefano Pittalis
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the…
Faraday-cage screening reveals intrinsic aspects of the van der Waals attraction
Musen Li, Jeffrey R. Reimers, John F. Dobson +1
General properties of the recently observed screening of the van der Waals (vdW) attraction between a silica substrate and silica tip by insertion of graphene are predicted using b…
Quantum heat engine operating between thermal and spin reservoirs
Jackson S. S. T. Wright, Tim Gould, André R. R. Carvalho +2
Landauer's erasure principle is a cornerstone of thermodynamics and information theory. According to this principle, erasing information incurs a minimum energy cost. Recently, Vac…
Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory
Tim Gould, Leeor Kronik, Stefano Pittalis
By studying the lowest excitations of an exactly solvable one-dimensional molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfers.…