182 citations · 785 across the 14 of their papers we have counts for
14 papers
Anisotropy in Antiferromagnets
K O'Grady, J Sinclair, K Elphick +4
Due to the advent of antiferromagnetic (AF) spintronics there is a burgeoning interest in AF materials for a wide range of potential and actual applications. Generally, AFs are cha…
The emergence of sequence-dependent structural motifs in stretched, torsionally constrained DNA
Jack W Shepherd, Robert J Greenall, Matt I J Probert +2
The double-helical structure of DNA results from canonical base pairing and stacking interactions. However, variations from steady-state conformations result from mechanical pertur…
Many-body renormalisation of forces in f-electron materials
Evgeny Plekhanov, Phil Hasnip, Vincent Sacksteder +4
We present the implementation of Dynamical Mean-Field Theory (DMFT) in the CASTEP \emph{ab-initio} code. We explain in detail the theoretical framework for DFT+DMFT and we demonstr…
Auxiliary density functionals: a new class of methods for efficient, stable density functional theory calculations
P. J. Hasnip, M. I. J. Probert
A new class of methods is introduced for solving the Kohn-Sham equations of density functional theory, based on constructing a mapping dynamically between the Kohn-Sham system and…
Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures
Xin-Zheng Li, Brent Walker, Matthew I. J. Probert +3
A combination of state-of-the-art theoretical methods has been used to obtain an atomic-level picture of classical and quantum ordering of protons in cold high-pressure solid hydro…
Quantum simulation of low-temperature metallic liquid hydrogen
Ji Chen, Xin-Zheng Li, Qianfan Zhang +5
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist a…