560 citations · 3.5k across the 52 of their papers we have counts for
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Competing quantum effects in the dynamics of a flexible water model
Scott Habershon, Thomas E. Markland, David E. Manolopoulos
Numerous studies have identified large quantum mechanical effects in the dynamics of liquid water. In this paper, we suggest that these effects may have been overestimated due to t…
Quantum fluctuations can promote or inhibit glass formation
Thomas E. Markland, Joseph A. Morrone, B. J. Berne +3
The very nature of glass is somewhat mysterious: while relaxation times in glasses are of sufficient magnitude that large-scale motion on the atomic level is essentially as slow as…
Efficient stochastic thermostatting of path integral molecular dynamics
Michele Ceriotti, Michele Parrinello, Thomas E. Markland +1
The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum mechanical structural and thermodynamic properties of condensed phase systems at…
Efficient multiple time scale molecular dynamics: using colored noise thermostats to stabilize resonances
Joseph A. Morrone, Thomas E. Markland, Michele Ceriotti +1
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time ste…