Journal
JOURNAL OF COMPUTATIONAL PHYSICS
Volume 321, Issue -, Pages 927-931Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2016.06.011
Keywords
Laplace transformation; Moller-Plesset perturbation theory; Remez algorithm; Newton-Maehly algorithm; Deflation
Funding
- Deutsche Forschungsgemeinschaft (DFG) [HE 7427/1-1]
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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. (C) 2016 Elsevier Inc. All rights reserved.
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