Literature DB >> 28595409

Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation.

Anant Dixit1, Julien Claudot1, Sébastien Lebègue1, Dario Rocca1.   

Abstract

By using a formulation based on the dynamical polarizability, we propose a novel implementation of second-order Møller-Plesset perturbation (MP2) theory within a plane wave (PW) basis set. Because of the intrinsic properties of PWs, this method is not affected by basis set superposition errors. Additionally, results are converged without relying on complete basis set extrapolation techniques; this is achieved by using the eigenvectors of the static polarizability as an auxiliary basis set to compactly and accurately represent the response functions involved in the MP2 equations. Summations over the large number of virtual states are avoided by using a formalism inspired by density functional perturbation theory, and the Lanczos algorithm is used to include dynamical effects. To demonstrate this method, applications to three weakly interacting dimers are presented.

Entities:  

Year:  2017        PMID: 28595409      PMCID: PMC5457293          DOI: 10.1063/1.4985096

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


  24 in total

1.  Generalized Gradient Approximation Made Simple.

Authors: 
Journal:  Phys Rev Lett       Date:  1996-10-28       Impact factor: 9.161

2.  Green's-function approach to linear response in solids.

Authors: 
Journal:  Phys Rev Lett       Date:  1987-05-04       Impact factor: 9.161

3.  First-principles description of correlation effects in layered materials.

Authors:  Andrea Marini; P García-González; Angel Rubio
Journal:  Phys Rev Lett       Date:  2006-04-05       Impact factor: 9.161

4.  Ab initio static dielectric matrices from the density-functional approach. I. Formulation and application to semiconductors and insulators.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1987-04-15

5.  Ab initio calculation of the macroscopic dielectric constant in silicon.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1986-05-15

6.  Projector augmented-wave method.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1994-12-15

7.  QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

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Journal:  J Phys Condens Matter       Date:  2009-09-01       Impact factor: 2.333

8.  Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory.

Authors:  Yuan Ping; Dario Rocca; Giulia Galli
Journal:  Chem Soc Rev       Date:  2013-02-21       Impact factor: 54.564

9.  Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects.

Authors:  Bastien Mussard; Dario Rocca; Georg Jansen; János G Ángyán
Journal:  J Chem Theory Comput       Date:  2016-04-15       Impact factor: 6.006

10.  From plane waves to local Gaussians for the simulation of correlated periodic systems.

Authors:  George H Booth; Theodoros Tsatsoulis; Garnet Kin-Lic Chan; Andreas Grüneis
Journal:  J Chem Phys       Date:  2016-08-28       Impact factor: 3.488

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