Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TLDR
In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.Abstract:
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl'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 functional. The Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional. A simple way to implement the PAW method in existing plane-wave codes supporting US pseudopotentials is pointed out. In addition, critical tests are presented to compare the accuracy and efficiency of the PAW and the US pseudopotential method with relaxed core all electron methods. These tests include small molecules $({\mathrm{H}}_{2}{,\mathrm{}\mathrm{H}}_{2}{\mathrm{O},\mathrm{}\mathrm{Li}}_{2}{,\mathrm{}\mathrm{N}}_{2}{,\mathrm{}\mathrm{F}}_{2}{,\mathrm{}\mathrm{BF}}_{3}{,\mathrm{}\mathrm{SiF}}_{4})$ and several bulk systems (diamond, Si, V, Li, Ca, ${\mathrm{CaF}}_{2},$ Fe, Co, Ni). Particular attention is paid to the bulk properties and magnetic energies of Fe, Co, and Ni.read more
Citations
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Dispersion-Corrected Mean-Field Electronic Structure Methods.
TL;DR: This Review describes the recent developments (including some historical aspects) of dispersion corrections with an emphasis on methods that can be employed routinely with reasonable accuracy in large-scale applications.
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Hierarchically porous graphene as a lithium-air battery electrode.
Jie Xiao,Donghai Mei,Xiaolin Li,Wu Xu,Deyu Wang,Gordon L. Graff,Wendy D. Bennett,Zimin Nie,Laxmikant V. Saraf,Ilhan A. Aksay,Jun Liu,Ji Guang Zhang +11 more
TL;DR: It is demonstrated that a novel air electrode consisting of an unusual hierarchical arrangement of functionalized graphene sheets (with no catalyst) delivers an exceptionally high capacity of 15000 mAh/g in lithium-O(2) batteries which is the highest value ever reported in this field.
Journal ArticleDOI
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
Thomas M. McDonald,Jarad A. Mason,Xueqian Kong,Eric D. Bloch,David Gygi,Alessandro Dani,Valentina Crocellà,Filippo Giordanino,Samuel O. Odoh,Walter S. Drisdell,Bess Vlaisavljevich,Allison L. Dzubak,Roberta Poloni,Sondre K. Schnell,Nora Planas,Kyuho Lee,Tod A. Pascal,Liwen F. Wan,David Prendergast,Jeffrey B. Neaton,Berend Smit,Jeffrey B. Kortright,Laura Gagliardi,Silvia Bordiga,Jeffrey A. Reimer,Jeffrey R. Long +25 more
TL;DR: The results provide a mechanistic framework for designing highly efficient adsorbents for removing CO2 from various gas mixtures, and yield insights into the conservation of Mg2+ within the ribulose-1,5-bisphosphate carboxylase/oxygenase family of enzymes.
Journal ArticleDOI
Metallic nickel nitride nanosheets realizing enhanced electrochemical water oxidation.
Kun Xu,Pengzuo Chen,Xiuling Li,Yun Tong,Hui Ding,Xiaojun Wu,Wangsheng Chu,Zhenmeng Peng,Changzheng Wu,Yi Xie +9 more
TL;DR: The finding suggests that metallic nitride nanosheets could serve as a new group of OER electrocatalysts with excellent property, and benefitting from enhanced electrical conductivity with metallic behavior and atomically disordered structure compared with bulk Ni3N and NiO nanOSheets.
Journal ArticleDOI
Synthesis of clathrate cerium superhydride CeH9 at 80-100 GPa with atomic hydrogen sublattice.
Nilesh P. Salke,M. Mahdi Davari Esfahani,Youjun Zhang,Ivan A. Kruglov,Jianshi Zhou,Yaguo Wang,Eran Greenberg,Vitali B. Prakapenka,Jin Liu,Artem R. Oganov,Artem R. Oganov,Artem R. Oganov,Jung-Fu Lin +12 more
TL;DR: It is shown that CeH9 can be synthesized at 80-100 GPa with laser heating, and is characterized by a clathrate structure with a dense 3-dimensional atomic hydrogen sublattice, which shed a significant light on the search for superhydrides in close similarity with atomic hydrogen within a feasible pressure range.
References
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Book
Planewaves, Pseudopotentials, and the LAPW Method
TL;DR: The linearized augmented planewave (LAPW) method has emerged as the standard by which density functional calculations for transition metal and rare-earth containing materials are judged.
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