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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Electronic correlation effects in transition-metal sulfides
TL;DR: In this paper, the DFT + U method was used to predict the structural and electronic properties of transition-metal sulfides formed by 3D transition metal atoms, including magneto-volume effects and magneto structural effects.
Journal ArticleDOI
Boosting the hydrogen evolution performance of ruthenium clusters through synergistic coupling with cobalt phosphide
Junyuan Xu,Tianfu Liu,Junjie Li,Bo Li,Yuefeng Liu,Bingsen Zhang,Dehua Xiong,Isilda Amorim,Wei Li,Lifeng Liu +9 more
TL;DR: In this article, the synthesis and electrocatalytic properties of ruthenium cobalt phosphide hybrid clusters for the hydrogen evolution reaction (HER) were investigated, and two types of catalysts are investigated: wet chemical reduction of Ru3+ on pre-formed cobalt-phosphide (CoP) nanoparticles results in Ru/CoP side-by-side structures (Ru/CP); while phosphorizing chemically reduced RuCo alloy leads to the formation of hybrid ruthensium cobALT phosphide (RuCoP), which shows significantly
Journal ArticleDOI
Hydrogen substituted graphdiyne as carbon-rich flexible electrode for lithium and sodium ion batteries.
Jianjiang He,Ning Wang,Zili Cui,Huiping Du,Lin Fu,Changshui Huang,Ze Yang,Xiangyan Shen,Yuanping Yi,Zeyi Tu,Yuliang Li +10 more
TL;DR: A carbon-rich flexible hydrogen substituted graphdiyne electrode exhibiting superior electrochemical performance in lithium and sodium ion batteries is reported.
Journal ArticleDOI
Electrical resistivity and thermal conductivity of liquid Fe alloys at high P and T, and heat flux in Earth’s core
TL;DR: First-principles electronic structure computations to determine the thermal conductivity and electrical resistivity for Fe, Fe–Si, and Fe–O liquid alloys agree very well with existing shock compression measurements and shows strong dependence on light element concentration and type.
Journal ArticleDOI
Inverse Design of High Absorption Thin‐Film Photovoltaic Materials
TL;DR: Yu et al. as discussed by the authors proposed a new method for the extraction of renewable energy from renewable energy sources and applied it at the National Renewable Energy Laboratory (NREL) in Golden, Colorado.
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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