Using Collocation to Solve the Schrödinger Equation

We review the collocation approach to the solution of the Schrödinger equation and its uses in applications. Interrelations between collocation and other methods are highlighted. We also stress advantages and disadvantages of the rectangular collocation formulation. Using collocation makes it possible to use any, e.g. optimized, coordinates and basis functions, including nonintegrable basis functions, and provides a straightforward way of dealing with singularities in the potential. In addition, we stress that using collocation facilitates tuning the shape of basis functions and the placement of points, both of which can be done with machine-learning methods. Applications to electronic and vibrational problems are reviewed focusing on calculations for molecules on surfaces for which there are few variational calculations. Collocation has advantages when potential energy surfaces are unavailable, in particular, for molecule-surface systems, and for systems for which standard direct product quadrature grids, often used with variational methods, are costly.