Gradient computational effort

The —(/i /2p)W (Rx) matrix does not have poles at conical intersection geometries [as opposed to W (R )] and furthermore it only appears as an additive term to the diabatic energy matrix (q ) and does not increase the computational effort for the solution of Eq. (55). Since the neglected gradient term is expected to be small, it can be reintroduced as a first-order perturbation afterward, if desired. 

For practical purposes, implicit schemes are the methods of choice when the solution is smooth and well behaved as a function of time. In that case much larger time steps can be taken than with explicit schemes, thus allowing a reduction in the computational effort. When large temporal gradients and rapid variations are expected, accuracy constraints set severe limits to the time-step size. In that case explicit schemes might be favorable, as they come with a reduced numerical effort per time step. 

Within this local-density approximation one can obtain exact numerical solutions for the electronic density profile [5], but they require a major computational effort. Therefore the variational method is an attractive alternative. For this purpose one needs a local approximation for the kinetic energy. For a one-dimensional model the first two terms of a gradient expansion are ... 

In these equations, the matrix (Apt e) is no longer triangular. However, the additional computational effort may be unimportant if the number of iterative steps can be reduced, thus saving energy and gradient evaluations. The matrix e Ge is to be symmetrized before updating G. The incremental matrix is... 

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