Literature DB >> 18681639

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

Akio Takatsuka1, Seiichiro Ten-No, Wolfgang Hackbusch.   

Abstract

We implement the minimax approximation for the decomposition of energy denominators in Laplace-transformed Moller-Plesset perturbation theories. The best approximation is defined by minimizing 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.

Year:  2008        PMID: 18681639     DOI: 10.1063/1.2958921

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  4 in total

1.  Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform.

Authors:  Péter R Nagy; Mihály Kállay
Journal:  J Chem Phys       Date:  2017-06-07       Impact factor: 3.488

2.  Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis.

Authors:  Benjamin Helmich-Paris; Stefan Knecht
Journal:  J Chem Phys       Date:  2017-06-14       Impact factor: 3.488

3.  A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals.

Authors:  Arno Förster; Mirko Franchini; Erik van Lenthe; Lucas Visscher
Journal:  J Chem Theory Comput       Date:  2020-01-24       Impact factor: 6.006

4.  Analytical Hessians for Ewald and particle mesh Ewald electrostatics.

Authors:  Andrew C Simmonett; Bernard R Brooks
Journal:  J Chem Phys       Date:  2021-03-14       Impact factor: 3.488

  4 in total

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