Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
Reads0
Chats0
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
High-Performance Rh2P Electrocatalyst for Efficient Water Splitting
Haohong Duan,Dongguo Li,Yan Tang,Yang He,Shufang Ji,Rongyue Wang,Haifeng Lv,Pietro P. Lopes,Arvydas P. Paulikas,Haoyi Li,Scott X. Mao,Chongmin Wang,Nenad M. Markovic,Jun Li,Vojislav R. Stamenkovic,Yadong Li +15 more
TL;DR: Combined experimental and computational studies suggest that surface phosphorus plays a crucial role in determining the robust catalyst properties of rhodium phosphide electrocatalyst with low metal loading in the form of nanocubes dispersed in high-surface-area carbon (Rh2P/C).
Journal ArticleDOI
Cooperative CO2-to-ethanol conversion via enriched intermediates at molecule–metal catalyst interfaces
Fengwang Li,Yuguang C. Li,Ziyun Wang,Jun Li,Dae-Hyun Nam,Yanwei Lum,Mingchuan Luo,Xue Wang,Adnan Ozden,Sung Fu Hung,Bin Chen,Yuhang Wang,Joshua Wicks,Yi Xu,Yilin Li,Christine M. Gabardo,Cao-Thang Dinh,Ying Wang,Tao Tao Zhuang,David Sinton,Edward H. Sargent +20 more
TL;DR: Sargent et al. as discussed by the authors proposed a cooperative catalyst design of molecule-metal interfaces with the goal of producing a reaction-intermediate-rich local environment, which improves the electrosynthesis of ethanol from CO2 and H2O.
Journal ArticleDOI
DFT studies of dry reforming of methane on Ni catalyst
TL;DR: In this article, first-principles calculations based on density functional theory (DFT) have been used to investigate the reaction mechanism of dry methane reforming on Ni(1.1/1) and the transition states for all the possible elementary steps are explored by the dimer method.
Posted Content
Hydrogen Dissociation and Diffusion on Transition Metal(=Ti,Zr,V,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-doped Mg(0001) Surfaces
Monica Pozzo,Dario Alfè +1 more
TL;DR: In this paper, a systematic ab-initio density functional theory investigation of hydrogen dissociation and subsequent atomic H diffusion on TM( =Ti,V,Zr,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-doped Mg(0001) surfaces is presented.
Journal ArticleDOI
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
TL;DR: In this article, the DDEC6 method reproduces important chemical, theoretical, and experimental properties across an extremely broad range of material types including small and large molecules, organometallics, nanoclusters, porous solids, nonporous solids and solid surfaces.
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