179 citations · 433 across the 12 of their papers we have counts for
12 papers
Revealing Local Field Effects at the Electrical Double Layer with Efficient Open Boundary Simulations under Potential Control
Margherita Buraschi, Andrew P. Horsfield, Clotilde S. Cucinotta
A major challenge in modelling interfacial processes in electrochemical (EC) devices is performing simulations at constant potential. This requires an open-boundary description of…
The Einstein-de Haas Effect in an Cluster
T. Wells, W. M. C. Foulkes, S. L. Dudarev +1
Classical models of spin-lattice coupling are at present unable to accurately reproduce results for numerous properties of ferromagnetic materials, such as heat transport coefficie…
Accelerating GW calculations through machine learned dielectric matrices
Mario G. Zauchner, Andrew Horsfield, Johannes Lischner
The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the difficu…
The microscopic Einstein-de Haas effect
T. Wells, A. P. Horsfield, W. M. C. Foulkes +1
The Einstein-de Haas (EdH) effect, where the spin angular momentum of electrons is transferred to the mechanical angular momentum of atoms, was established experimentally in 1915.…
Efficient electron open boundaries for simulating electrochemical cells
Mario G. Zauchner, Andrew P. Horsfield, Tchavdar N. Todorov
Non-equilibrium electrochemistry raises new challenges for atomistic simulation: we need to perform molecular dynamics for the nuclear degrees of freedom with an explicit descripti…
Efficient simulations with electronic open boundaries
Andrew P. Horsfield, Max Boleininger, Roberto D'Agosta +4
We present a reformulation of the Hairy Probe method for introducing electronic open boundaries that is appropriate for steady state calculations involving non-orthogonal atomic ba…