Literature DB >> 25149807

Testing several recent van der Waals density functionals for layered structures.

Torbjörn Björkman1.   

Abstract

Six recently developed exchange functionals for pairing with two different versions of van der Waals density functionals (vdW-DF) are tested for weakly bonded solids. The test, using 26 layered weakly bonded compounds, benchmarks the lattice constants against experimental data and the interlayer binding energies against reference data from the random-phase approximation (RPA). The investigated functionals tend to give interlayer binding energies higher than the RPA benchmark, and the overall performance for lattice constants is good. The exchange functionals optB86b and cx13 paired with the original vdW-DF and the B86R functional paired with vdW-DF2 are found to give particularly good results for equilibrium geometries.

Entities:  

Year:  2014        PMID: 25149807     DOI: 10.1063/1.4893329

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


  6 in total

1.  Elastic properties of bulk and low-dimensional materials using Van der Waals density functional.

Authors:  Kamal Choudhary; Gowoon Cheon; Evan Reed; Francesca Tavazza
Journal:  Phys Rev B       Date:  2018       Impact factor: 4.036

2.  Tune the chemical activity of graphene via the transition metal substrate.

Authors:  Yuan Ma; Lei Gao; Yu Yan; Yanjing Su; Lijie Qiao
Journal:  RSC Adv       Date:  2018-03-27       Impact factor: 4.036

3.  Van der Waals interactions and the limits of isolated atom models at interfaces.

Authors:  Shigeki Kawai; Adam S Foster; Torbjörn Björkman; Sylwia Nowakowska; Jonas Björk; Filippo Federici Canova; Lutz H Gade; Thomas A Jung; Ernst Meyer
Journal:  Nat Commun       Date:  2016-05-13       Impact factor: 14.919

4.  Immobilization of single argon atoms in nano-cages of two-dimensional zeolite model systems.

Authors:  Jian-Qiang Zhong; Mengen Wang; Nusnin Akter; John D Kestell; Alejandro M Boscoboinik; Taejin Kim; Dario J Stacchiola; Deyu Lu; J Anibal Boscoboinik
Journal:  Nat Commun       Date:  2017-07-17       Impact factor: 14.919

5.  Abundant topological phases in hydrogenated group-IV binary alloy compounds.

Authors:  Guanyi Gao; Hairui Bao; Bao Zhao; Hao Huan; Zhongqin Yang
Journal:  RSC Adv       Date:  2021-04-16       Impact factor: 3.361

6.  Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold.

Authors:  Joakim Löfgren; Henrik Grönbeck; Kasper Moth-Poulsen; Paul Erhart
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2016-05-12       Impact factor: 4.126

  6 in total

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