Improvements on the minimax algorithm for the laplace transformation of orbital energy denominators

B. Helmich-Paris, L. Visscher

Research output: Contribution to JournalArticleAcademicpeer-review

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 languageEnglish
Pages (from-to)927-931
Number of pages5
JournalJournal of Computational Physics
Volume321
DOIs
Publication statusPublished - 9 Jun 2016

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