Extending DFT to Long Timescales for Reactive Materials under Extreme Conditions - CANCELLED

Nir Goldman

Friday 15 September 2017
Time: 1-2pm
Venue: Chemistry, Christopher Ingold Building, Room G5, University College London
Contact: Karen Stoneham
Tel: 0207 6797306

Knowledge of the equation of state and chemical kinetics of materials under extreme thermodynamic conditions is needed for a wide number of research areas, including studies of planetary interiors and astrobiology, high-press materials synthesis and soot formation in decomposing explosives.  In this regard, we have developed a family of classical and semi-empirical quantum simulation methods which yield a high degree of computational efficiency while retaining the accuracy of Kohn-Sham Density Functional Theory.  This allows for direct simulation of many high-pressure experiments, where chemical events can equilibrate on timescales orders of magnitude longer than can be achieved with computationally intensive higher order methods.  Here, we present several different applications of our models, including mechanochemical synthesis of semi-conducting diamonds, and the shock synthesis of life building molecules in impacting astrophysical ices.  Our methods provide a straightforward way to conduct computationally efficient quantum simulations over a broad range of conditions, where physical and chemical properties can be difficult to interrogate directly and there is historically a significant reliance on simulations for interpretations and validation of experimental results.

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    Nir Goldman
    Lawrence Livermore National Laboratory, Physical and Life Sciences Directorate, Livermore, CA 94550

    Nir Goldman received a B.S in Chemistry from Yale University in 1997 and a Ph.D. in Physical Chemistry from the university of California, Berkeley, in 2003.  He then joined Lawrence Livermore National Laboratory (LLNL) as a post-doctoral researcher, where he was promoted to the position of staff scientist in 2006.  His current research interests involve the development of novel approaches to classical and quantum molecular dynamics simulations of chemical reactivity within condensed matter, including materials under extremely high pressures and temperatures and the astrobiological synthesis of life-building compounds under extreme thermodynamic conditions.


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