内容提示: From ultrasoft pseudopotentials to the projector augmented-wave methodG. KresseInstitut fu ¨r Theoretische Physik, Technische Universita ¨t Wien, Wiedner Hauptstrasse 8-10/136, A-1040 Wien, AustriaD. JoubertPhysics Department, University of the Witwatersrand, P.O. Wits 2050, ...
From ultrasoft pseudopotentials to the projector augmented-wave method. Physical Review B 59, 1758-1775 (1999).Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, 59, 1758-1775. [CrossRef]...
From ultrasoft pseudopotentials to the projector augmented-wave method G.Kre s s e Institutfu¨r Theoretische Physik,Technische Universita¨t Wien,Wiedner Hauptstrasse 8-10/136,A-1040 Wien,Austria D. Joubert Physics Department,University of the Witwatersrand,P O Wits 2050,Johannesburg,South Africa ...
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived. It is shown that the total energy functional for US pseudopotentials can be obtained by linearization of two terms in a slightly modified PAW total energy...
From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999). Article Google Scholar Download references Acknowledgements W.Z.W. acknowledges the College of Engineering and School of Industrial Engineering at Purdue University for startup support. W.Z...
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From ultrasoft pseudopotentials to the projector augmented-wave method. 1999 ,: 1758 Google Scholar [61] Byskov L.S., Nørskov J.K., Clausen B.S., Topsøe H. DFT Calculations of Unpromoted and Promoted MoS2-Based Hydrodesulfurization Catalysts. 1999 ,: 109 Google Scholar [62] ...
The removal of nitric oxide is an important environmental issue, as well as a necessary prerequisite for achieving high efficiency of CO2 electroreduction. To this end, the electrocatalytic denitrification is a sustainable route. Herein, we employ reacti
From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999). Article ADS CAS Google Scholar Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49,...