DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green's functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.

Complex networks from space-filling bearings.

Two-dimensional space-filling bearings are dense packings of disks that can rotate without slip. We consider the entire first family of bearings for loops of four disks and propose a hierarchical construction of their contact network. We provide analytic expressions for the clustering coefficient and degree distribution, revealing bipartite scale-free behavior with a tunable degree exponent depending on the bearing parameters. We also analyze their average shortest path and percolation properties.

Percolation with long-range correlated disorder.

Long-range power-law correlated percolation is investigated using Monte Carlo simulations. We obtain several static and dynamic critical exponents as functions of the Hurst exponent H, which characterizes the degree of spatial correlation among the occupation of sites. In particular, we study the fractal dimension of the largest cluster and the scaling behavior of the second moment of the cluster size distribution, as well as the complete and accessible perimeters of the largest cluster. Concerning the inner structure and transport properties of the largest cluster, we analyze its shortest path, backbone, red sites, and conductivity. Finally, bridge site growth is also considered. We propose expressions for the functional dependence of the critical exponents on H.