Preprint 45/2008

Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller-Plesset perturbation theories

Akio Takatsuka, Seiichiro Ten-no, and Wolfgang Hackbusch

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Submission date: 16. Jul. 2008
Pages: 11
published in: The journal of chemical physics, 129 (2008) 4, art-no. 044112 
DOI number (of the published article): 10.1063/1.2958921
Keywords and phrases: exponential sums, separable approximation
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We implement the minimax approximation for the decomposition of energy denominators in Laplace transformed Møller-Plesset perturbation theories. The best approximation is defined by minimising the Chebyshev norm of the quadrature error. The application to the Laplace-transformed second order perturbation theory clearly shows that the present method is much more accurate than other numerical quadratures. It is also shown that the error in the energy decays almost exponentially with respect to the number of quadrature points.

04.01.2023, 02:14