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cond-mat.mtrl-sci2022
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…
cond-mat.mtrl-sci2016
Appraisal of the realistic accuracy of Molecular dynamics of high pressure hydrogen
Graeme J Ackland, Ioan B Magdău
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited…
cond-mat.mtrl-sci2013★ 2 cited
Simulating Raman Spectra using molecular dynamics, and identification of high-pressure phases III and IV in hydrogen
Ioan B. Magdau, Graeme J. Ackland
We present a technique for extracting Raman intensities from ab initio molecular dynamics (MD) simulations at high temperature. The method is applied to the highly anharmonic case…