Publications (51)
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…
State-specific density functionals for excited states from ensembles
Tim Gould, Stephen G Dale, Leeor Kronik +1
We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional gro…
Quantum Continuum Mechanics Made Simple
Tim Gould, Georg Jansen, I. V. Tokatly +1
In this paper we further explore and develop the quantum continuum mechanics (CM) of [Tao \emph{et al}, PRL{\bf 103},086401] with the aim of making it simpler to use in practice. O…
Efficient, long-range correlation from occupied wavefunctions only
Tim Gould, John F. Dobson
We use continuum mechanics [Tao \emph{et al}, PRL{\bf 103},086401] to approximate the dynamic density response of interacting many-electron systems. Thence we develop a numerically…
Local density approximation for excited states
Tim Gould, Stefano Pittalis
The ground state of an homogeneous electron gas is a paradigmatic state that has been used to model and predict the electronic structure of matter at equilibrium for nearly a centu…
Thermal Fundamental Gap Predictions in DFT via Optimally Tuned Hybrids
Tim Gould, Leeor Kronik, Gil Amoyal +1
Predicting electronic fundamental gaps at finite temperature has remained conceptually and practically challenging. We address this in three connected steps. First, we extend gener…