Combination method for the calculation of elastic constants

In this paper, a method combining the stress and strain fluctuation formula with the elastic bath method is proposed to calculate the elastic constants. Compared to the traditional method of standard fluctuation formula, the new method shows much better convergence. The significance is based on one of the benefits of elastic bath method, where the thermal strains of materials can be amplified or attenuated by appropriate choice of elastic constants of the bath. Results obtained with a nearest-neighbor Lennard-Jones fcc crystal indicate that the combination method is considerably more efficient than using its component technique separately.