Energy Surface of Pit-Patterned Templates for Growth of Space-Arranged Arrays of Quantum Dots - Molecular Dynamics Calculations Using High-Efficiency Algorithms

Using MD simulation the energy surface of pit-patterned Si substrate is obtained. The physical model is based on empirical Tersoff potential, which governs the dynamics of an atomistic crystal system including Si and Ge atoms. The pits at the surface of Si substrate assume the shape of inverted truncated pyramid. The analysis of the energy surface mapped by MD calculations shows that the dense space-arranged array of nanoislands with up to 4 nanoislands per pit may be grown by the deposition of Ge on Si pit-patterned substrate. The calculations were carried using algorithm of parallel programming. The scheme of the parallel algorithm for Verlet neighbor list formation is suggested. The results of calculations using parallel algorithm are presented in form of the speedup depending on the cores number.