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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Journal ArticleDOI
Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet from DFT+U Calculations
TL;DR: In this paper, the electronic and magnetic properties of single 3D transition-metal (TM) atom (V, Cr, Mn, Fe, Co, and Ni) adsorbed graphdiyne (GDY) and graphyne (GY) are systematically studied using density functional theory (DFT).
Journal ArticleDOI
Structures of Platinum Clusters: Planar or Spherical?†
Li Xiao,Lichang Wang +1 more
TL;DR: In this paper, a density functional theory with a plane wave basis set was used to study the stability of planar and layered platinum clusters, and the results showed that planar platinum clusters of up to nine atoms are as stable as their three-dimensional isomers.
Journal ArticleDOI
Ab initio up to the melting point: Anharmonicity and vacancies in aluminum
TL;DR: In this article, a fully ab initio based integrated approach is proposed to determine the volume and temperature dependent free-energy surface of nonmagnetic crystalline solids up to the melting point.
Journal ArticleDOI
A porous nitrogen and phosphorous dual doped graphene blocking layer for high performance Li–S batteries
Xingxing Gu,Xingxing Gu,Chuan-Jia Tong,Chao Lai,Jingxia Qiu,Xiaoxiao Huang,Wenlong Yang,Bo Wen,Li-Min Liu,Yanglong Hou,Shanqing Zhang +10 more
TL;DR: In this paper, a conductive and porous nitrogen and phosphorus dual doped graphene (p-NP-G) blocking layer is prepared via a thermal annealing and subsequent hydrothermal reaction route.
Journal ArticleDOI
Directly transforming copper (I) oxide bulk into isolated single-atom copper sites catalyst through gas-transport approach.
Zhengkun Yang,Bingxu Chen,Wenxing Chen,Yunteng Qu,Fangyao Zhou,Changming Zhao,Qian Xu,Qinghua Zhang,Xuezhi Duan,Yuen Wu,Yuen Wu +10 more
TL;DR: A gas-transport route to transform monolithic copper (I) oxide into copper single-atoms catalyst with a high activity for oxygen reduction with great potential in high-temperature applications is reported.
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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