Abstract
We present a robust and non-heuristic algorithm that finds all extremum points of the error distribution function of numerically Laplace-transformed orbital energy denominators. The extremum point search is one of the two key steps for finding the minimax approximation. If pre-tabulation of initial guesses is supposed to be avoided, strategies for a sufficiently robust algorithm have not been discussed so far. We compare our non-heuristic approach with a bracketing and bisection algorithm and demonstrate that 3 times less function evaluations are required altogether when applying it to typical non-relativistic and relativistic quantum chemical systems.
Original language | English |
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Pages (from-to) | 927-931 |
Number of pages | 5 |
Journal | Journal of Computational Physics |
Volume | 321 |
DOIs | |
Publication status | Published - 9 Jun 2016 |