Titlebook: High Performance Computing in Science and Engineering ′15; Transactions of the Wolfgang E. Nagel,Dietmar H. Kr?ner,Michael M. Res Conferen

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PAMOP Project: Petaflop Computations in Support of Experimentslities around the globe and for charge transfer experiments. In our work we solve the Schr?dinger or Dirac equation for the appropriate collision problem using the R-matrix or R-matrix with pseudo-states approach from first principles. The time dependent lattice (TDL) method is also used in our work

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Monte Carlo Simulation of Crystal-Liquid Phase Coexistence, pressure, chemical potential) are uniquely related to the surface excess free energy of the nucleus. Using a model for weakly attractive soft colloidal particles, it is shown that this surface excess free energy can be determined accurately from Monte Carlo simulations over a wide range of nucleus

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A New Colloid Model for Dissipative-Particle-Dynamics Simulationsted by a large spherical bead, and its surface interacts with the solvent beads through a pair of dissipative and stochastic forces. This new model extends the tunable-slip boundary condition [Eur. Phys. J. E ., 115 (2008)] from planar surfaces to curved geometry, thus allows one to study colloids w

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Force Field Optimization for Ionic Liquids: FFOILMD-code to investigate different models of room temperature ionic liquids (RTILs) in confined environment and bulk solution. The application in mind is an IL-based electric double-layer capacitor, a non-faradaic energy storage device with advantages in power density and cycle stability over electroc

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Large-Scale Modeling of Defects in Advanced Oxides: Oxygen Vacancies in BaZrO3 Crystalser the physical and chemical properties of oxides and their applications, e.g. in fuel cells and permeation membranes. Accurate simulations should take into account both the defect energetics in the real material and the thermodynamic effects at finite temperatures. We studied and compared here the