Literature DB >> 20568855

Making the random phase approximation to electronic correlation accurate.

Andreas Grüneis1, Martijn Marsman, Judith Harl, Laurids Schimka, Georg Kresse.   

Abstract

We show that the inclusion of second-order screened exchange to the random phase approximation allows for an accurate description of electronic correlation in atoms and solids clearly surpassing the random phase approximation, but not yet approaching chemical accuracy. From a fundamental point of view, the method is self-correlation free for one-electron systems. From a practical point of view, the approach yields correlation energies for atoms, as well as for the jellium electron gas within a few kcal/mol of exact values, atomization energies within typically 2-3 kcal/mol of experiment, and excellent lattice constants for ionic and covalently bonded solids (0.2% error). The computational complexity is only O(N(5)), comparable to canonical second-order Møller-Plesset perturbation theory, which should allow for routine calculations on many systems.

Year:  2009        PMID: 20568855     DOI: 10.1063/1.3250347

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


  4 in total

1.  Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms.

Authors:  S Vacondio; D Varsano; A Ruini; A Ferretti
Journal:  J Chem Theory Comput       Date:  2022-05-13       Impact factor: 6.578

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

3.  Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit.

Authors:  Szymon Śmiga; Fabio Della Sala; Paola Gori-Giorgi; Eduardo Fabiano
Journal:  J Chem Theory Comput       Date:  2022-09-12       Impact factor: 6.578

4.  The Dalton quantum chemistry program system.

Authors:  Kestutis Aidas; Celestino Angeli; Keld L Bak; Vebjørn Bakken; Radovan Bast; Linus Boman; Ove Christiansen; Renzo Cimiraglia; Sonia Coriani; Pål Dahle; Erik K Dalskov; Ulf Ekström; Thomas Enevoldsen; Janus J Eriksen; Patrick Ettenhuber; Berta Fernández; Lara Ferrighi; Heike Fliegl; Luca Frediani; Kasper Hald; Asger Halkier; Christof Hättig; Hanne Heiberg; Trygve Helgaker; Alf Christian Hennum; Hinne Hettema; Eirik Hjertenæs; Stinne Høst; Ida-Marie Høyvik; Maria Francesca Iozzi; Branislav Jansík; Hans Jørgen Aa Jensen; Dan Jonsson; Poul Jørgensen; Joanna Kauczor; Sheela Kirpekar; Thomas Kjærgaard; Wim Klopper; Stefan Knecht; Rika Kobayashi; Henrik Koch; Jacob Kongsted; Andreas Krapp; Kasper Kristensen; Andrea Ligabue; Ola B Lutnæs; Juan I Melo; Kurt V Mikkelsen; Rolf H Myhre; Christian Neiss; Christian B Nielsen; Patrick Norman; Jeppe Olsen; Jógvan Magnus H Olsen; Anders Osted; Martin J Packer; Filip Pawlowski; Thomas B Pedersen; Patricio F Provasi; Simen Reine; Zilvinas Rinkevicius; Torgeir A Ruden; Kenneth Ruud; Vladimir V Rybkin; Pawel Sałek; Claire C M Samson; Alfredo Sánchez de Merás; Trond Saue; Stephan P A Sauer; Bernd Schimmelpfennig; Kristian Sneskov; Arnfinn H Steindal; Kristian O Sylvester-Hvid; Peter R Taylor; Andrew M Teale; Erik I Tellgren; David P Tew; Andreas J Thorvaldsen; Lea Thøgersen; Olav Vahtras; Mark A Watson; David J D Wilson; Marcin Ziolkowski; Hans Agren
Journal:  Wiley Interdiscip Rev Comput Mol Sci       Date:  2014-05
  4 in total

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