Structural and electronic properties of liquid and amorphous carbon calculated by the ‘fuzzy’ tight-binding Monte Carlo method

Abstract

The ‘fuzzy’ tight-binding Monte Carlo method is based on the idea that the energy of a new configuration need not be calculated exactly, because a statistical error in the energy may be included in the thermal distribution via a new formulation of the Glauber dynamics of the Monte Carlo method. Depending on the method adopted for the calculation of the total energy, the computational effort scales between N 3 and N, where N is the number of electrons in the system. This allows the technique to be used for large systems. The new technique is applied to the simulation of liquid and amorphous carbon at different densities.