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
More filters
Journal ArticleDOI
Small photocarrier effective masses featuring ambipolar transport in methylammonium lead iodide perovskite: A density functional analysis
TL;DR: The first theoretical estimation of effective masses of photocarriers in CH3NH3PbI3 is reported, consistent with the long-range ambipolar transport property and with the larger diffusion constant for electrons compared with that for holes in the perovskite, which enable efficient photovoltaic conversion.
Journal ArticleDOI
Metal-Organic-Framework-Derived Hybrid Carbon Nanocages as a Bifunctional Electrocatalyst for Oxygen Reduction and Evolution.
Shaohong Liu,Zhiyu Wang,Si Zhou,Fengjiao Yu,Mengzhou Yu,Chang-Yang Chiang,Wuzong Zhou,Jijun Zhao,Jieshan Qiu,Jieshan Qiu +9 more
TL;DR: The double-shelled NC@Co- NGC nanocages well integrate the high activity of Co-NGC shells into the robust NC hollow framework with enhanced diffusion kinetics, exhibiting superior electrocatalytic properties to Pt and RuO2 as a bifunctional electrocatalyst for ORR and OER, and hold a promise as efficient air electrode catalysts in Zn-air batteries.
Posted Content
Towards more accurate First Principles prediction of redox potentials in transition-metal compounds with LDA+U
TL;DR: In this article, the authors use the DFT+$U$ method with a self-consistent evaluation of the $U$ parameter to reproduce the experimental lithium intercalation voltages of a number of transition metal compounds.
Journal ArticleDOI
Direct observation of noble metal nanoparticles transforming to thermally stable single atoms.
Shengjie Wei,Ang Li,Jin-Cheng Liu,Zhi Li,Wenxing Chen,Yue Gong,Qinghua Zhang,Weng-Chon Cheong,Yu Wang,Lirong Zheng,Hai Xiao,Chen Chen,Dingsheng Wang,Qing Peng,Lin Gu,Xiaodong Han,Jun Li,Yadong Li +17 more
TL;DR: An unexpected phenomenon that noble metal nanoparticles can be transformed to thermally stable single atoms (Pd, Pt, Au-NPs) above 900 °C in an inert atmosphere and exhibited even better activity and selectivity than nanoparticles for semi-hydrogenation of acetylene.
Journal ArticleDOI
Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
Aidan P. Thompson,Laura Painton Swiler,Christian Robert Trott,Stephen M. Foiles,Garritt J. Tucker +4 more
TL;DR: Results for a SNAP potential for tantalum are presented, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases.
References
More filters
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.
Related Papers (5)
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more