625 citations · 1.9k across the 61 of their papers we have counts for
62 papers
Breaking the H2 chemical bond in a crystalline environment
Miriam Marqués, Miriam Pena Alvarez, Miguel Martinez-Canales +1
Through density functional theory and molecular dynamics calculations, we have analysed various metal polyhydrides to understand whether hydrogen is present in its molecular or ato…
Competition between superconductivity and molecularization in quantum nuclear behavior of Lanthanum Hydride
Sebastiaan van de Bund, Graeme J. Ackland
Lanthanum hydride is the superconductor with the highest known critical temperature. It is believed that the superconductivity is of standard BCS-type, with electrons forming Coope…
Compression and information entropy of binary strings from the collision history of three hard balls
Matej Vedak, Graeme J Ackland
We investigate how to measure and define the entropy of a simple chaotic system, three hard spheres on a ring. A novel approach is presented, which does not assume the ergodic hypo…
On the existence of an intermediate phase in the antiferromagnetic Ising model on an face-centered cubic lattice
Graeme J Ackland
We use Monte Carlo simulation to determine the stable structures in the second-neighbour Ising model on the face-centred cubic lattice. Those structures are L1_1 for strongly antif…
Detectability of core level crossing and electronic topological transformations: the case of Osmium
Gavin Armstrong Woolman, Graeme J. Ackland
Osmium, the least compressible metal, has recently been observed to undergo abrupt changes in the c/a ratio at extreme pressures. These are claimed to provide evidence for two unus…
Calculating the Raman Signal Beyond Perturbation Theory for a Diatomic Molecular Crystal
Peter I. C. Cooke, Ioan B. Magdău, Graeme J. Ackland
We calculate the eigenstates of a diatomic molecule in a range of model mean-field potentials, and evaluate the evolution of their associated Raman spectra with field strength. We…