Literature DB >> 28147513

The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method.

Thomas Kjærgaard1.   

Abstract

The divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-RI-MP2) theory method introduced in Baudin et al. [J. Chem. Phys. 144, 054102 (2016)] is significantly improved by introducing the Laplace transform of the orbital energy denominator in order to construct the double amplitudes directly in the local basis. Furthermore, this paper introduces the auxiliary reduction procedure, which reduces the set of the auxiliary functions employed in the individual fragments. The resulting Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation method is applied to the insulin molecule where we obtain a factor 9.5 speedup compared to the DEC-RI-MP2 method.

Year:  2017        PMID: 28147513     DOI: 10.1063/1.4973710

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


  5 in total

1.  Communication: Almost error-free resolution-of-the-identity correlation methods by null space removal of the particle-hole interactions.

Authors:  Henry F Schurkus; Arne Luenser; Christian Ochsenfeld
Journal:  J Chem Phys       Date:  2017-06-07       Impact factor: 3.488

2.  Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions.

Authors:  Dávid Mester; Péter R Nagy; Mihály Kállay
Journal:  J Chem Phys       Date:  2017-05-21       Impact factor: 3.488

3.  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

4.  Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems.

Authors:  Zhigang Ni; Yuqi Wang; Wei Li; Peter Pulay; Shuhua Li
Journal:  J Chem Theory Comput       Date:  2019-05-31       Impact factor: 6.006

5.  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

  5 in total

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