560 citations · 3.5k across the 52 of their papers we have counts for
4 papers · 1 filter
Multiple Time Step Integrators in Ab Initio Molecular Dynamics
Nathan Luehr, Thomas E. Markland, Todd J. Martinez
Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although th…
Interface limited growth of heterogeneously nucleated ice in supercooled water
Razvan A. Nistor, Thomas E. Markland, B. J. Berne
Heterogeneous ice growth exhibits a maximum in freezing rate arising from the competition between kinetics and the thermodynamic driving force between the solid and liquid states.…
Unraveling quantum mechanical effects in water using isotopic fractionation
Thomas E. Markland, B. J. Berne
When two phases of water are at equilibrium, the ratio of hydrogen isotopes in each is slightly altered due to their different phase affinities. This isotopic fractionation process…
Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics
Aaron Kelly, Thomas E. Markland
The quantum-classical Liouville equation offers a rigorous approach to nonadiabatic quantum dynamics based on surface hopping type trajectories. However, in practice the applicabil…