Literature DB >> 23032078

Are we van der Waals ready?

T Björkman1, A Gulans, A V Krasheninnikov, R M Nieminen.   

Abstract

We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions with weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are the local-density approximation, semi-empirical force fields, non-local van der Waals density functionals and the random-phase approximation. We investigate the equilibrium geometries, elastic constants and binding energies of a large and diverse set of compounds and arrive at conclusions about the reliability of the different methods. The study also points to some directions of further development for the non-local van der Waals density functionals.

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Year:  2012        PMID: 23032078     DOI: 10.1088/0953-8984/24/42/424218

Source DB:  PubMed          Journal:  J Phys Condens Matter        ISSN: 0953-8984            Impact factor:   2.333


  7 in total

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5.  Faraday cage screening reveals intrinsic aspects of the van der Waals attraction.

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7.  Theoretical understanding of electronic and mechanical properties of 1T' transition metal dichalcogenide crystals.

Authors:  Seyedeh Alieh Kazemi; Sadegh Imani Yengejeh; Vei Wang; William Wen; Yun Wang
Journal:  Beilstein J Nanotechnol       Date:  2022-02-02       Impact factor: 3.649

  7 in total

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