Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
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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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Journal ArticleDOI
Discriminative Separation of Gases by a “Molecular Trapdoor” Mechanism in Chabazite Zeolites
Jin Shang,Gang Li,Ranjeet Singh,Ranjeet Singh,Qinfen Gu,Kate M Nairn,Kate M Nairn,Timothy J. Bastow,Nikhil V. Medhekar,Cara M. Doherty,Anita J. Hill,Jefferson Zhe Liu,Paul A. Webley,Paul A. Webley +13 more
TL;DR: The underlying mechanism of discrimination permits "size-inverse" separation for a class of chabazite zeolites, similar to a "molecular trapdoor", and shows the highest selectivity of CO(2) over CH(4) reported to date with important application to natural gas purification.
Journal ArticleDOI
A theoretical simulation on the catalytic oxidation of CO on Pt/graphene
TL;DR: The results validate the reactivity of catalysts on the atomic-scale and initiate a clue for fabricating carbon-based catalysts with low cost and high activity.
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Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
TL;DR: The new technique employs a relationship between U and J and the Coulomb and exchange integrals evaluated using the entire set of UHF molecular orbitals (MOs) for the system, eliminating the difficulty in selecting unambiguously the MOs that correspond to localized states.
Journal ArticleDOI
Efficient oxygen evolution electrocatalysis in acid by a perovskite with face-sharing IrO 6 octahedral dimers
Lan Yang,Guangtao Yu,Xuan Ai,Wensheng Yan,Hengli Duan,Wei Chen,Xiaotian Li,Ting Wang,Chenghui Zhang,Xuri Huang,Jie-Sheng Chen,Xiaoxin Zou +11 more
TL;DR: 6H-SrIrO3 is the most active catalytic material for OER among the iridium-based oxides reported recently, based on its highest iridium mass activity.
Journal ArticleDOI
Mechanisms of the Oxygen Reduction Reaction on Defective Graphene-Supported Pt Nanoparticles from First-Principles
Dong-Hee Lim,Jennifer Wilcox +1 more
TL;DR: In this paper, the effect of defective graphene support on the oxygen reduction reaction (ORR) was investigated using the projector-augmented wave (PAW) method within the generalized gradient approximation (GGA).
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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