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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Computational design of molecules for an all-quinone redox flow battery
TL;DR: A successful high-throughput screening approach is demonstrated for the discovery of inexpensive, redox-active quinone molecules for organic-based aqueous flow batteries.
Journal ArticleDOI
Scalable enhancement of graphene oxide properties by thermally driven phase transformation
Priyank V. Kumar,Neelkanth M. Bardhan,Sefaattin Tongay,Junqiao Wu,Angela M. Belcher,Jeffrey C. Grossman +5 more
TL;DR: A mild thermal annealing procedure is presented, with no chemical treatments involved, to manipulate as-synthesized GO on a large scale to enhance sheet properties with the oxygen content preserved and offers a suitable way to tune and enhance the properties of GO, which creates opportunities for various applications.
Journal ArticleDOI
A high-energy and long-cycling lithium-sulfur pouch cell via a macroporous catalytic cathode with double-end binding sites.
Chen Zhao,Chen Zhao,Gui-Liang Xu,Zhou Yu,Leicheng Zhang,Inhui Hwang,Yu-Xue Mo,Yuxun Ren,Lei Cheng,Cheng-Jun Sun,Yang Ren,Xiaobing Zuo,Jun-Tao Li,Shi-Gang Sun,Khalil Amine,Khalil Amine,Khalil Amine,Tianshou Zhao +17 more
TL;DR: The cathode is composed of uniformly embedded ZnS nanoparticles and Co–N–C single-atom catalyst to form double-end binding sites inside a highly oriented macroporous host, which can effectively immobilize and catalytically convert polysulfide intermediates during cycling, thus eliminating the shuttle effect and lithium metal corrosion.
Journal ArticleDOI
Why nitrogen cannot lead to p-type conductivity in ZnO
TL;DR: Based on advanced first-principles calculations, this paper found that nitrogen is actually a deep acceptor, with an exceedingly high ionization energy of 1.3 eV, and hence cannot lead to hole conductivity in ZnO.
Journal ArticleDOI
Understanding of Electrochemical Mechanisms for CO2 Capture and Conversion into Hydrocarbon Fuels in Transition-Metal Carbides (MXenes)
Neng Li,Neng Li,Xingzhu Chen,Wee-Jun Ong,Douglas R. MacFarlane,Xiujian Zhao,Anthony K. Cheetham,Chenghua Sun +7 more
TL;DR: The results predicted the formation of OCHO• and HOCO• radical species in the early hydrogenation steps through spontaneous reactions and provides atomic level insights into the computer-aided screening for high-performance catalysts and the understanding of electrochemical mechanisms for CO2 reduction to energy-rich hydrocarbon fuels.
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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