T
Thomas E. Markland
Researcher at Stanford University
Publications - 100
Citations - 6122
Thomas E. Markland is an academic researcher from Stanford University. The author has contributed to research in topics: Path integral molecular dynamics & Quantum. The author has an hindex of 38, co-authored 82 publications receiving 4798 citations. Previous affiliations of Thomas E. Markland include University of Oxford & Columbia University.
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Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
TL;DR: This model, which involves classical evolution in an extended ring-polymer phase space, provides a practical approach to approximating the effects of quantum fluctuations on the dynamics of condensed-phase systems.
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Competing quantum effects in the dynamics of a flexible water model
TL;DR: A new simple point charge model for liquid water, q-TIP4P/F, is introduced, in which the O-H stretches are described by Morse-type functions, and it is found that quantum mechanical fluctuations increase the rates of translational diffusion and orientational relaxation in the model by a factor of around 1.15.
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Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
Michele Ceriotti,Wei Fang,Peter G. Kusalik,Ross H. McKenzie,Angelos Michaelides,Miguel A. Morales,Thomas E. Markland +6 more
TL;DR: The latest major developments in simulation algorithms and theory that have enabled the efficient inclusion of nuclear quantum effects in molecular simulations, permitting their combination with on-the-fly evaluation of the potential energy surface using electronic structure theory are reviewed.
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Efficient stochastic thermostatting of path integral molecular dynamics.
TL;DR: In this article, a simple stochastic path integral Langevin equation (PILE) thermostat was proposed to sample the free path integral normal mode frequencies of a condensed phase system.
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i-PI 2.0: A universal force engine for advanced molecular simulations
Venkat Kapil,Mariana Rossi,Ondrej Marsalek,Ondrej Marsalek,Riccardo Petraglia,Yair Litman,Thomas Spura,Bingqing Cheng,Alice Cuzzocrea,Robert H. Meißner,David M. Wilkins,Benjamin A. Helfrecht,Przemysław Juda,Sébastien P. Bienvenue,Wei Fang,Jan Kessler,Igor Poltavsky,Steven Vandenbrande,Jelle Wieme,Clémence Corminboeuf,Thomas D. Kühne,David E. Manolopoulos,Thomas E. Markland,Jeremy O. Richardson,Alexandre Tkatchenko,Gareth A. Tribello,Veronique Van Speybroeck,Michele Ceriotti +27 more
TL;DR: This second release of i-PI not only includes several new advanced path integral methods, but also offers other classes of algorithms that are moving towards becoming a universal force engine that is both modular and tightly coupled to the driver codes that evaluate the potential energy surface and its derivatives.