Feasibility study on the application of the method of the resolvent matrix to complex systems

A local approach to the study of complex systems with low symmetry is examined. The approach leads to the direct calculation of the local density of states (DOS) via the local Green’s function. The feasibility and reliability of the method are established by subjecting the method to a severe test, using it to calculate the bulk DOS of the crystalline GaP in a layer-by-layer approach. In this case, the calculation of the Green’s function only involves a series of inversions of matrices whose dimensions are given by the number of orbitals per layer unit cell.