Real-space electronic structure calculations with full-potential all-electron precision for transition metals

Ono, T.; Tsukamoto, S.; Baumeister, P.; Heide, M.; Blügel, S.; Atodiresei, N.

doi:10.1103/PhysRevB.82.205115

Journal Article

PreJuSER-12019

Real-space electronic structure calculations with full-potential all-electron precision for transition metals

Ono, T. ; Heide, M. ; Atodiresei, N.FZJ* ; Baumeister, P.FZJ* ; Tsukamoto, S.FZJ* ; Blügel, S.FZJ*

2010
APS College Park, Md.

Physical review / B 82(20), 205115 (2010) [10.1103/PhysRevB.82.205115]

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Please use a persistent id in citations: http://hdl.handle.net/2128/10966 doi:10.1103/PhysRevB.82.205115

Abstract: We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density-functional theory for systems containing transition metals with a modest computational effort. By combining the advantages of the time-saving double-grid technique and the Fourier-filtering procedure for the projectors of pseudopotentials, we can overcome the egg box effect in the computations even for first-row elements and transition metals, which is a problem of the real-space finite-difference formalism. In order to demonstrate the potential power in terms of precision and applicability of the present scheme, we have carried out simulations to examine several bulk properties and structural energy differences between different bulk phases of transition metals and have obtained excellent agreement with the results of other precise first-principles methods such as a plane-wave-based PAW method and an all-electron full-potential linearized augmented plane-wave (FLAPW) method.

Keyword(s): J

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Physics, Condensed Matter

Note: The authors would like to thank Kikuji Hirose and Yoshitada Morikawa of Osaka University and Ionut Tranca and Daniel Wortmann of Forschungszentrum Julich for fruitful discussion. This research was partially supported by Strategic Japanese-German Cooperative Program from Japan Science and Technology Agency and Deutsche Forschungsgemeinschaft, by a Grant-in-Aid for Young Scientists (B) (Grant No. 20710078), and also by a Grant-in-Aid for the Global COE "Center of Excellence for Atomically Controlled Fabrication Technology" from the Ministry of Education, Culture, Sports, Science and Technology, Japan. T.O. thanks the Alexander von Humboldt Foundation and N.A. and P.B. thank the Japan Society for the Promotion of Science for the financial support. The numerical calculation was carried out using the computer facilities of the Institute for Solid State Physics at the University of Tokyo, the Research Center for Computational Science at the National Institute of Natural Science, Center for Computational Sciences at University of Tsukuba, the Information Synergy Center at Tohoku University, and Supercomputing Centre at Forschungszentrum Julich.

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