Literature DB >> 27609003

Lattice energies of molecular solids from the random phase approximation with singles corrections.

Jiří Klimeš1.   

Abstract

We use the random phase approximation (RPA) method with the singles correlation energy contributions to calculate lattice energies of ten molecular solids. While RPA gives too weak binding, underestimating the reference data by 13.7% on average, much improved results are obtained when the singles are included at the GW singles excitations (GWSE) level, with average absolute difference to the reference data of only 3.7%. Consistently with previous results, we find a very good agreement with the reference data for hydrogen bonded systems, while the binding is too weak for systems where dispersion forces dominate. In fact, the overall accuracy of the RPA+GWSE method is similar to an estimated accuracy of the reference data.

Entities:  

Year:  2016        PMID: 27609003     DOI: 10.1063/1.4962188

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


  3 in total

1.  Fast and accurate quantum Monte Carlo for molecular crystals.

Authors:  Andrea Zen; Jan Gerit Brandenburg; Jiří Klimeš; Alexandre Tkatchenko; Dario Alfè; Angelos Michaelides
Journal:  Proc Natl Acad Sci U S A       Date:  2018-02-05       Impact factor: 11.205

2.  Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks.

Authors:  J Wieme; K Lejaeghere; G Kresse; V Van Speybroeck
Journal:  Nat Commun       Date:  2018-11-21       Impact factor: 14.919

3.  Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods.

Authors:  Chandler Greenwell; Jessica L McKinley; Peiyu Zhang; Qun Zeng; Guangxu Sun; Bochen Li; Shuhao Wen; Gregory J O Beran
Journal:  Chem Sci       Date:  2020-01-14       Impact factor: 9.825

  3 in total

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