Dresden 2006 – scientific programme
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DY: Dynamik und Statistische Physik
DY 22: Quantum Dynamics II
DY 22.4: Talk
Tuesday, March 28, 2006, 11:45–12:00, H\"UL 186
Novel sampling approaches for complex ensembles in ab-initio molecular dynamics — •Jochen Schmidt1,2, Daniel Sebastiani1, and Christopher J. Mundy2 — 1Max Plank Institute for Polymer Research, Mainz — 2Lawrence Livermore National Laboratory, Livermore CA, USA
Computer simulations using ab-initio approaches are a very important and widely used tool to study the microscopic behaviour of gases, liquids and solids. The traditional simulation of an NVE-ensemble does not reflect the usual experimental setup, where temperature and pressure are monitored. Besides this, there is an extensive interest in studying properties as a function of these quantities. Therefore the simulation of an NPT-ensemble is crucial. We present the implementation of constant pressure calculations in the highly parallel DFT-code QUICKSTEP, which is a part of the CP2K program package, using a mixed Gaussian and Plane Waves approach (GPW) [1]. This enables the application of our method to extended systems. Further, we use a recently developed method to simulate shock wave propagation in condensed matter, which allows the investigation of shock compression with ab-intio methods [2]. Both theoretical background and first applications will be presented.
[1] VandeVondele J., Krack M., Mohamed F., et al., Computer Physics Communications 167, 103 (2005)
[2] Reed E. J., Fried L. E. and Joannopoulos J. D., Phys. Rev. Lett. 90, 235503 (2003)