![]() ![]() Alternatively, the k.p expansion method can be used to interpolate the eigenvalues and the transition matrix elements at the requested k-points using the. The method might be useful to speed up calculations for large systems e.g. The default is to perform an exact diagonalization to determine the eigenvalues and the wave-functions, with which we calculate the momentum matrix elements, exactly at each requested k-point. This method is much faster than a real diagonalization and it is even speeding up while achieving full convergence.However, it needs a pre-converged wavefunction obtained by at least one real diagonalization which is further optimized while keeping the original eigenvalue spectrum. Required accuracy in iterative diagonalizationīelow this threshold value for the SCF convergence the pseudo-diagonalization method using Jacobi rotations is activated. Required accuracy in iterative diagonalization as compared to current SCF convergence ![]()
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