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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Hydrogen dissociation and diffusion on transition metal (= Ti, Zr, V, Fe, Ru, Co, Rh, Ni, Pd, Cu, Ag)-doped Mg(0001) surfaces
Monica Pozzo,Dario Alfè +1 more
TL;DR: In this article, a density functional theory investigation of H 2 dissociation and subsequent atomic H diffusion on TM (=Ti, V, Zr, Fe, Ru, Co, Rh, Ni, Pd, Cu, Ag, etc.)-doped Mg(0001) surfaces is presented.
Journal ArticleDOI
Batch production of 6-inch uniform monolayer molybdenum disulfide catalyzed by sodium in glass
Pengfei Yang,Xiaolong Zou,Zhepeng Zhang,Min Hong,Jianping Shi,Shulin Chen,Jiapei Shu,Liyun Zhao,Shaolong Jiang,Xiebo Zhou,Yahuan Huan,Chunyu Xie,Peng Gao,Qing Chen,Qing Zhang,Zhongfan Liu,Yanfeng Zhang +16 more
TL;DR: Yang et al. as discussed by the authors reported the direct synthesis of 6-inch uniform monolayer molybdenum disulfide on the solid soda-lime glass, through a designed face-to-face metal-precursor supply route in a facile chemical vapor deposition process.
Journal ArticleDOI
Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3
Yun Wang,Tim Gould,John Francis Dobson,Haimin Zhang,Hua Gui Yang,Hua Gui Yang,Xiangdong Yao,Huijun Zhao,Huijun Zhao +8 more
TL;DR: A first-principle theoretical study is performed using local, semi-local and non-local exchange-correlation approximations to find a suitable method for this organic-inorganic hybrid perovskite material, and results excellently agree with the experimental data.
Journal ArticleDOI
A Combined Experimental−Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks
William Morris,Belinda Leung,Hiroyasu Furukawa,Omar K. Yaghi,Ning He,Hideki Hayashi,Yao A. Houndonougbo,Mark Asta,Brian B. Laird,Omar M. Yaghi +9 more
TL;DR: Molecular modeling calculations reproduce the pronounced dependence of the equilibrium adsorption on functionalization and suggest that polarizability and symmetry of the functionalization on the imidazolate are key factors leading to high CO(2) uptake.
Journal ArticleDOI
Isolated Single-Atom Pd Sites in Intermetallic Nanostructures: High Catalytic Selectivity for Semihydrogenation of Alkynes
Quanchen Feng,Shu Zhao,Yu Wang,Juncai Dong,Wenxing Chen,Dongsheng He,Dingsheng Wang,Jun Yang,Yuanmin Zhu,Hailiang Zhu,Lin Gu,Zhi Li,Yuxi Liu,Rong Yu,Jun Li,Yadong Li +15 more
TL;DR: Based on density functional theory modeling, it is demonstrated that the (110) surface of Pm3̅m PdIn with single-atom Pd sites shows high selectivity for semihydrogenation of acetylene, whereas the (111)surface of P4/mmm Pd3In with Pd trimer sites shows low selectivity.
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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