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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Modulating electronic structure of metal-organic frameworks by introducing atomically dispersed Ru for efficient hydrogen evolution.
Yamei Sun,Ziqian Xue,Qinglin Liu,Yaling Jia,Yinle Li,Kang Liu,Yiyang Lin,Min Liu,Guangqin Li,Cheng-Yong Su +9 more
TL;DR: In this article, a single-atom strategy was used to construct excellent metal-organic frameworks (MOFs) hydrogen evolution reaction electrocatalyst (NiRu0.13-BDC) by introducing atomically dispersed Ru.
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MnPSe 3 Monolayer: A Promising 2D Visible-Light Photohydrolytic Catalyst with High Carrier Mobility
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Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations
Logan Ward,Ruoqian Liu,Amar Krishna,Vinay Hegde,Ankit Agrawal,Alok Choudhary,Chris Wolverton +6 more
TL;DR: Using DFT data from high-throughput calculations to create faster, surrogate models with machine learning (ML) that can be used to guide new searches and is proposed to accelerate the discovery of new materials by identifying the most promising materials to study with DFT at little additional computational cost.
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Li absorption and intercalation in single layer graphene and few layer graphene by first principles.
Eunseok Lee,Kristin A. Persson +1 more
TL;DR: It is predicted that there exists no Li arrangement that stabilizes Li absorption on the surface of single layer graphene unless that surface includes defects, and it follows that defect-poorsingle layer graphene exhibits significantly inferior capacity compared to bulk graphite.
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Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional
TL;DR: It is demonstrated that the new functional reduces to the conventional error functional used in molecular ESP approaches when the simulation box of the periodic calculation becomes infinitely large, whereas the REPEAT method produces charges that are both chemically intuitive and consistent between different periodic electronic structure packages.
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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