M. Cawkwell

activity

20122023

most citedGeneralized Extended Lagrangian Born-Oppenheimer Molecular Dynamics

48 citations · 144 across the 7 of their papers we have counts for

collaborators

Showing cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2021★ 14 cited

Pressure, temperature, and orientation dependent thermal conductivity of $α$ -1,3,5-trinitro-1,3,5-triazinane ( $α$ -RDX)

Romain Perriot, Michael S. Powell, John D. Lazarz +5

We use reverse non-equilibrium molecular dynamics (RNEMD) simulations to determine the thermal conductivity in $α$ -RDX in the <100>, <010>, and <001> crystallographic directions. S…

cond-mat.mtrl-sci2012★ 27 cited

Fast method for quantum mechanical molecular dynamics

Anders M. N. Niklasson, Marc J. Cawkwell

With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for…

Pressure, temperature, and orientation dependent thermal conductivity of α-1,3,5-trinitro-1,3,5-triazinane (α-RDX)

Fast method for quantum mechanical molecular dynamics

Pressure, temperature, and orientation dependent thermal conductivity of $α$ -1,3,5-trinitro-1,3,5-triazinane ( $α$ -RDX)