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
First-principles study of spontaneous polarization in multiferroic Bi Fe O 3
TL;DR: In this paper, the ground-state structural and electronic properties of ferroelectric are calculated using density functional theory within the local spin-density approximation (LSDA) and the $\mathrm{LSDA}+U$ method.
Journal ArticleDOI
An efficient and pH-universal ruthenium-based catalyst for the hydrogen evolution reaction
Javeed Mahmood,Feng Li,Sun-Min Jung,Mahmut Sait Okyay,Ishfaq Ahmad,Seok-Jin Kim,Noejung Park,Hu Young Jeong,Jong-Beom Baek +8 more
TL;DR: The Ru@C2N electrocatalyst, made of Ru nanoparticles dispersed within a nitrogenated holey two-dimensional carbon structure, exhibits high turnover frequencies and superior stability in both acidic and alkaline media, comparable to, or even better than, the Pt/C catalyst for the HER.
Journal ArticleDOI
Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids.
TL;DR: A novel computational technique is proposed by transferring the PW/PAW wavefunctions to a properly chosen local basis using analytically derived expressions that recovers the total and projected electronic DOS with a high degree of confidence, and yields a realistic chemical‐bonding picture in the framework of the projected COHP method.
A First Principles Study
TL;DR: In this paper, the electronic density of states (DOS) and magnetic moments of rare-earth antimonides (NdVSb3) have been studied by the first principles full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory.
Journal ArticleDOI
Efficient hydrogen evolution catalysis using ternary pyrite-type cobalt phosphosulphide
Miguel Cabán-Acevedo,Michael L. Stone,J. R. Schmidt,Joseph G. Thomas,Qi Ding,Hung Chih Chang,Meng-Lin Tsai,Jr-Hau He,Song Jin +8 more
TL;DR: A combined theoretical and experimental study is presented to establish ternary pyrite-type cobalt phosphosulphide (CoPS) as a high-performance Earth-abundant catalyst for electrochemical and photoelectrochemical hydrogen production.
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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