Literature DB >> 28595410

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

Henry F Schurkus1, Arne Luenser1, Christian Ochsenfeld1.   

Abstract

We present a method to improve upon the resolution-of-the-identity (RI) for correlation methods. While RI is known to allow for drastic speedups, it relies on a cancellation of errors. Our method eliminates the errors introduced by RI which are known to be problematic for absolute energies. In this way, independence of the error compensation assumption for relative energies is also achieved. The proposed method is based on the idea of starting with an oversized RI basis and projecting out all of its unphysical parts. The approach can be easily implemented into existing RI codes and results in an overhead of about 30%, while effectively removing the RI error. In passing, this process alleviates the problem that for many frequently employed basis sets no optimized RI basis sets have been constructed. In this paper, the theory is presented and results are discussed exemplarily for the random phase approximation and Møller-Plesset perturbation theory.

Year:  2017        PMID: 28595410      PMCID: PMC5462614          DOI: 10.1063/1.4985085

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


  25 in total

1.  Explicitly correlated R12/F12 methods for electronic structure.

Authors:  Liguo Kong; Florian A Bischoff; Edward F Valeev
Journal:  Chem Rev       Date:  2011-12-16       Impact factor: 60.622

2.  Basis set convergence of molecular correlation energy differences within the random phase approximation.

Authors:  Henk Eshuis; Filipp Furche
Journal:  J Chem Phys       Date:  2012-02-28       Impact factor: 3.488

3.  Interaction Energy of Large Molecules from Restrained Denominator MP2-F12.

Authors:  Yu-Ya Ohnishi; Kazuya Ishimura; Seiichiro Ten-No
Journal:  J Chem Theory Comput       Date:  2014-11-11       Impact factor: 6.006

4.  Communication: An effective linear-scaling atomic-orbital reformulation of the random-phase approximation using a contracted double-Laplace transformation.

Authors:  Henry F Schurkus; Christian Ochsenfeld
Journal:  J Chem Phys       Date:  2016-01-21       Impact factor: 3.488

5.  Fast noniterative orbital localization for large molecules.

Authors:  Francesco Aquilante; Thomas Bondo Pedersen; Alfredo Sánchez de Merás; Henrik Koch
Journal:  J Chem Phys       Date:  2006-11-07       Impact factor: 3.488

6.  Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods.

Authors:  Florian Weigend; Marco Kattannek; Reinhart Ahlrichs
Journal:  J Chem Phys       Date:  2009-04-28       Impact factor: 3.488

7.  A systematic way for the cost reduction of density fitting methods.

Authors:  Mihály Kállay
Journal:  J Chem Phys       Date:  2014-12-28       Impact factor: 3.488

8.  A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level.

Authors:  Jörg Kussmann; Arne Luenser; Matthias Beer; Christian Ochsenfeld
Journal:  J Chem Phys       Date:  2015-03-07       Impact factor: 3.488

9.  Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric.

Authors:  Arne Luenser; Henry F Schurkus; Christian Ochsenfeld
Journal:  J Chem Theory Comput       Date:  2017-03-06       Impact factor: 6.006

10.  Mutual orientation of two C60 molecules: an ab initio study.

Authors:  Florent Tournus; Jean-Christophe Charlier; Patrice Mélinon
Journal:  J Chem Phys       Date:  2005-03-01       Impact factor: 3.488

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  1 in total

1.  Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations.

Authors:  Zheng Pei; Junjie Yang; Jingheng Deng; Yuezhi Mao; Qin Wu; Zhibo Yang; Bin Wang; Christine M Aikens; Wanzhen Liang; Yihan Shao
Journal:  Phys Chem Chem Phys       Date:  2020-12-07       Impact factor: 3.676

  1 in total

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