Matches in SemOpenAlex for { <https://semopenalex.org/work/W2771587622> ?p ?o ?g. }
- W2771587622 endingPage "70" @default.
- W2771587622 startingPage "64" @default.
- W2771587622 abstract "Density functional theory (DFT) has become a standard tool for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to some hundred atoms, the recent progress with respect to linear scaling DFT methods has allowed to tackle problems that are larger by many orders of magnitudes. However, as these linear scaling methods were developed for insulators, they cannot, in general, be straightforwardly applied to metals, as a finite (electronic) temperature is needed to ensure locality of the density matrix. In this paper we show that, once finite electronic temperature is employed, the linear scaling version of the BigDFT code is able to exploit this locality to provide a computational treatment that scales linearly with respect to the number of atoms of a metallic system. We provide prototype examples based on bulk Tungsten, which plays a key role in finding safe and long-lasting materials for Fusion Reactors; however we do not expect any major obstacles in extending this work to cover other metals. We believe that such an approach might help in opening the path towards novel approaches for investigating the electronic structure of such materials, in particular when large supercells are required." @default.
- W2771587622 created "2017-12-22" @default.
- W2771587622 creator A5037299838 @default.
- W2771587622 creator A5044207730 @default.
- W2771587622 creator A5061279010 @default.
- W2771587622 creator A5064482311 @default.
- W2771587622 creator A5081188752 @default.
- W2771587622 date "2018-05-01" @default.
- W2771587622 modified "2023-10-14" @default.
- W2771587622 title "Linear scaling DFT calculations for large tungsten systems using an optimized local basis" @default.
- W2771587622 cites W1488176310 @default.
- W2771587622 cites W1563154033 @default.
- W2771587622 cites W1860073586 @default.
- W2771587622 cites W1964357583 @default.
- W2771587622 cites W1966406013 @default.
- W2771587622 cites W1968874869 @default.
- W2771587622 cites W1972395371 @default.
- W2771587622 cites W1978005976 @default.
- W2771587622 cites W1981368803 @default.
- W2771587622 cites W1982178963 @default.
- W2771587622 cites W1984306249 @default.
- W2771587622 cites W1986751761 @default.
- W2771587622 cites W1988809402 @default.
- W2771587622 cites W1995874207 @default.
- W2771587622 cites W1996093480 @default.
- W2771587622 cites W1998524463 @default.
- W2771587622 cites W2002715746 @default.
- W2771587622 cites W2005062393 @default.
- W2771587622 cites W2006326929 @default.
- W2771587622 cites W2007515676 @default.
- W2771587622 cites W2009900866 @default.
- W2771587622 cites W2014166972 @default.
- W2771587622 cites W2028365681 @default.
- W2771587622 cites W2030976617 @default.
- W2771587622 cites W2033429577 @default.
- W2771587622 cites W2035223648 @default.
- W2771587622 cites W2050729144 @default.
- W2771587622 cites W2051557041 @default.
- W2771587622 cites W2060904466 @default.
- W2771587622 cites W2061720484 @default.
- W2771587622 cites W2065742525 @default.
- W2771587622 cites W2068101012 @default.
- W2771587622 cites W2068378629 @default.
- W2771587622 cites W2068725607 @default.
- W2771587622 cites W2069431914 @default.
- W2771587622 cites W2072565812 @default.
- W2771587622 cites W2072977764 @default.
- W2771587622 cites W2073773252 @default.
- W2771587622 cites W2076656428 @default.
- W2771587622 cites W2081976840 @default.
- W2771587622 cites W2082301489 @default.
- W2771587622 cites W2084004920 @default.
- W2771587622 cites W2089405697 @default.
- W2771587622 cites W2104757784 @default.
- W2771587622 cites W2112411786 @default.
- W2771587622 cites W2165768408 @default.
- W2771587622 cites W2230728100 @default.
- W2771587622 cites W2243308466 @default.
- W2771587622 cites W2326488030 @default.
- W2771587622 cites W2331333879 @default.
- W2771587622 cites W2341951168 @default.
- W2771587622 cites W2516321997 @default.
- W2771587622 cites W255826313 @default.
- W2771587622 cites W2563252550 @default.
- W2771587622 cites W2567135055 @default.
- W2771587622 cites W2604188822 @default.
- W2771587622 cites W2950119333 @default.
- W2771587622 cites W3023479823 @default.
- W2771587622 cites W3101252710 @default.
- W2771587622 cites W3102173084 @default.
- W2771587622 doi "https://doi.org/10.1016/j.nme.2018.01.002" @default.
- W2771587622 hasPublicationYear "2018" @default.
- W2771587622 type Work @default.
- W2771587622 sameAs 2771587622 @default.
- W2771587622 citedByCount "25" @default.
- W2771587622 countsByYear W27715876222018 @default.
- W2771587622 countsByYear W27715876222019 @default.
- W2771587622 countsByYear W27715876222020 @default.
- W2771587622 countsByYear W27715876222021 @default.
- W2771587622 countsByYear W27715876222022 @default.
- W2771587622 countsByYear W27715876222023 @default.
- W2771587622 crossrefType "journal-article" @default.
- W2771587622 hasAuthorship W2771587622A5037299838 @default.
- W2771587622 hasAuthorship W2771587622A5044207730 @default.
- W2771587622 hasAuthorship W2771587622A5061279010 @default.
- W2771587622 hasAuthorship W2771587622A5064482311 @default.
- W2771587622 hasAuthorship W2771587622A5081188752 @default.
- W2771587622 hasBestOaLocation W27715876221 @default.
- W2771587622 hasConcept C121332964 @default.
- W2771587622 hasConcept C121864883 @default.
- W2771587622 hasConcept C13280743 @default.
- W2771587622 hasConcept C138885662 @default.
- W2771587622 hasConcept C152365726 @default.
- W2771587622 hasConcept C159985019 @default.
- W2771587622 hasConcept C170122806 @default.
- W2771587622 hasConcept C192562407 @default.
- W2771587622 hasConcept C204323151 @default.
- W2771587622 hasConcept C205649164 @default.