Extrapolation - Wikipedia
https://en.wikipedia.org/wiki/ExtrapolationA sound choice of which extrapolation method to apply relies on a prior knowledge of the process that created the existing data points. Some experts have proposed the use of causal forces in the evaluation of extrapolation methods. Crucial questions are, for example, if the data can be assumed to be continuous, smooth, possibly periodic etc. Linear extrapolation means creating a tangent line at the end of the known data and extending i…
An extrapolation method for the efficient calculation of ...
pubs.rsc.org › en › contentWe present an extrapolation scheme to accelerate such calculations for multiple steps within BO-MD trajectories or equivalently within other sampling methods of conformational space. The extrapolation scheme is related to the one introduced by Pulay and Fogarasi [Chem. Phys. Lett., 2004, 386, 272] for self-consistent field (SCF) energy calculations. We extend the extrapolation to the quantities within our density matrix-based Laplace-transformed coupled perturbed SCF (DL-CPSCF) method that ...