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
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Wet electrons at the H2O/TiO2(110) surface.
TL;DR: Density functional theory shows an unoccupied electronic state 2.4 electron volts above the Fermi level at the H2O/TiO2(110) interface to be a wet-electron state analogous to that reported in water clusters and which is distinct from hydrated electrons observed on water-covered metal surfaces.
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Simultaneously Achieving High Activity and Selectivity toward Two-Electron O2 Electroreduction: The Power of Single-Atom Catalysts
TL;DR: On-site production of hydrogen peroxide (H2O2) using electrochemical methods could be more efficient than the current industrial process due to the existence of scaling relations for the scaling relations as discussed by the authors.
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Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model
TL;DR: In this paper, a complete, representative model for the hydroxylated surface of amorphous silica is presented and characterized by means of periodic DFT calculations, which accounts for the experimentally encountered ring size distribution, Si-O-Si and O-Si-O angles, silanols density, and distribution.
Journal ArticleDOI
Visible Light-Induced Efficient Contaminant Removal by Bi5O7I
TL;DR: A new visible light-driven photocatalyst, Bi5O7I, prepared by a hydrothermal method exhibited efficient photocatalytic activity in the decomposition of a widely used dye, tetraethylated rhodamine (RhB), in water and acetaldehyde in air under visible light irradiation.
Journal ArticleDOI
Pd-Ir Core-Shell Nanocubes: A Type of Highly Efficient and Versatile Peroxidase Mimic
Xiaohu Xia,Jingtuo Zhang,Ning Lu,Moon J. Kim,Kushal Ghale,Ye Xu,Erin McKenzie,Jiabin Liu,Haihang Ye +8 more
TL;DR: A type of highly efficient peroxidase mimic that was engineered by depositing Ir atoms as ultrathin skins on Pd nanocubes (i.e., Pd-Ir cubes) exhibited significantly enhanced efficiency, with catalytic constants more than 20- and 400-fold higher than those of the initial Pd cubes and horseradish per oxidase (HRP), respectively.
References
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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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