Local-density approximation: Difference between revisions

Revision as of 01:57, 8 December 2017

Revision as of 02:01, 8 December 2017

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As such, the Chachiyo formula is a simple (also accurate) first-principle correlation functional for DFT (uniform electron density). Tests on phonon dispersion curves <ref>{{cite journal | title = Study of the first-principles correlation functional in the calculation of silicon phonon dispersion curves | author = Ukrit Jitropas and Chung-Hao Hsu| journal = Japanese Journal of Applied Physics | volume = 56 | pages = 070313 | year = 2017 | doi = 10.7567/JJAP.56.070313 | bibcode = 2017JaJAP..56g0313J }}</ref> yield sufficient accuracy compared to the experimental data. Its simplicity is also suitable for introductory density functional theory course materialcourses. <ref>{{cite book|last=Boudreau|first=Joseph|author2=Swanson, Eric |title=Applied Computational Physics|publisher=Oxford University Press|year=2017|isbn=978-0-198-70863-6|page=829}}</ref> <ref>{{cite web |url=https://compphys.go.ro/dft-for-a-quantum-dot/ |title=DFT for a Quantum Dot |last=Roman |first=Adrian |date=November 26, 2017 |website=Computational Physics Blog |access-date=December 7, 2017}}</ref>

[[File:Correlation funtionals comparison.gif|thumb|Comparison between several LDA correlation energy functionals and the quantum Monte Carlo simulation]]