51 citations · 104 across the 5 of their papers we have counts for
5 papers
A Machine-Learned Spin-Lattice Potential for Dynamic Simulations of Defective Magnetic Iron
Jacob Bernard John Chapman, Pui-Wai Ma
A machine-learned spin-lattice interatomic potential (MSLP) for magnetic iron is developed and applied to mesoscopic scale defects. It is achieved by augmenting a spin-lattice Hami…
Effect of Non-Heisenberg Magnetic Interactions on Defects in Ferromagnetic Iron
Jacob B. J. Chapman, Pui-Wai Ma, Sergei L. Dudarev
Fundamental flaws in the Heisenberg Hamiltonian are highlighted in the context of its application to BCC Fe, including the particular issues arising when modelling lattice defects.…
The Dynamics of Magnetism in Fe-Cr Alloys with Cr Clustering
J. B. J. Chapman, S. L. Dudarev, P. -W. Ma
The dynamics of magnetic moments in iron-chromium alloys with different levels of Cr clustering show unusual features resulting from the fact that even in a perfect body-centred cu…
Improving the Functional Control of Aged Ferroelectrics using Insights from Atomistic Modelling
J. B. J. Chapman, R. E. Cohen, A. V. Kimmel +1
We provide a fundamental insight into the microscopic mechanisms of the ageing processes. Using large scale molecular dynamics simulations of the prototypical ferroelectric materia…
Exact time-dependent density-functional potentials for strongly correlated tunneling electrons
Matthew J. P. Hodgson, James D. Ramsden, Jacob B. J. Chapman +2
By propagating the many-body Schrödinger equation, we determine the exact time-dependent Kohn-Sham potential for a system of strongly correlated electrons which undergo field-induc…