Literature DB >> 26801012

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

Henry F Schurkus1, Christian Ochsenfeld1.   

Abstract

An atomic-orbital (AO) reformulation of the random-phase approximation (RPA) correlation energy is presented allowing to reduce the steep computational scaling to linear, so that large systems can be studied on simple desktop computers with fully numerically controlled accuracy. Our AO-RPA formulation introduces a contracted double-Laplace transform and employs the overlap-metric resolution-of-the-identity. First timings of our pilot code illustrate the reduced scaling with systems comprising up to 1262 atoms and 10 090 basis functions. .

Year:  2016        PMID: 26801012     DOI: 10.1063/1.4939841

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


  2 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.  Assessment of the Second-Order Statically Screened Exchange Correction to the Random Phase Approximation for Correlation Energies.

Authors:  Arno Förster
Journal:  J Chem Theory Comput       Date:  2022-09-23       Impact factor: 6.578

  2 in total

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