Literature DB >> 18315079

The AM05 density functional applied to solids.

Ann E Mattsson1, Rickard Armiento, Joachim Paier, Georg Kresse, John M Wills, Thomas R Mattsson.   

Abstract

We show that the AM05 functional [Armiento and Mattsson, Phys. Rev. B 72, 085108 (2005)] has the same excellent performance for solids as the hybrid density functionals tested in Paier et al. [J. Chem. Phys. 124, 154709 (2006); 125, 249901 (2006)]. This confirms the original finding that AM05 performs exceptionally well for solids and surfaces. Hartree-Fock hybrid calculations are typically an order of magnitude slower than local or semilocal density functionals such as AM05, which is of a regular semilocal generalized gradient approximation form. The performance of AM05 is on average found to be superior to selecting the best of local density approximation and PBE for each solid. By comparing data from several different electronic-structure codes, we have determined that the numerical errors in this study are equal to or smaller than the corresponding experimental uncertainties.

Year:  2008        PMID: 18315079     DOI: 10.1063/1.2835596

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


  6 in total

1.  Assessing modern GGA functionals for solids.

Authors:  Frédéric Labat; Eric Brémond; Pietro Cortona; Carlo Adamo
Journal:  J Mol Model       Date:  2012-11-08       Impact factor: 1.810

2.  Nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon.

Authors:  D S Kim; O Hellman; J Herriman; H L Smith; J Y Y Lin; N Shulumba; J L Niedziela; C W Li; D L Abernathy; B Fultz
Journal:  Proc Natl Acad Sci U S A       Date:  2018-02-13       Impact factor: 11.205

3.  A metastable phase of shocked bulk single crystal copper: an atomistic simulation study.

Authors:  Anupam Neogi; Nilanjan Mitra
Journal:  Sci Rep       Date:  2017-08-04       Impact factor: 4.379

4.  Impact of strain, pressure, and electron correlation on magnetism and crystal structure of Mn2GaC from first-principles.

Authors:  Martin Dahlqvist; Johanna Rosen
Journal:  Sci Rep       Date:  2020-07-09       Impact factor: 4.379

5.  Pressure-Induced Phase Transition and Band Gap Decrease in Semiconducting β-Cu2V2O7.

Authors:  Robin Turnbull; Javier González-Platas; Fernando Rodríguez; Akun Liang; Catalin Popescu; Zhangzhen He; David Santamaría-Pérez; Plácida Rodríguez-Hernández; Alfonso Muñoz; Daniel Errandonea
Journal:  Inorg Chem       Date:  2022-02-14       Impact factor: 5.165

6.  High-pressure polymorphs of ZnCO₃: evolutionary crystal structure prediction.

Authors:  A Bouibes; A Zaoui
Journal:  Sci Rep       Date:  2014-06-04       Impact factor: 4.379

  6 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.