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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Ultrathin N-Doped Mo2C Nanosheets with Exposed Active Sites as Efficient Electrocatalyst for Hydrogen Evolution Reactions
Jin Jia,Tanli Xiong,Lili Zhao,Fulei Wang,Hong Liu,Renzong Hu,Jian Zhou,Weijia Zhou,Shaowei Chen,Shaowei Chen +9 more
TL;DR: Detailed electrochemical investigations andoretical calculations demonstrate that the nanosheet structure, N doping, and particular crystalline phase of Mo2C produce more exposed Mo active sites, including Mo atoms on the C plane and doped N atoms, which will facilitate the understanding and optimization of Mo-based electrocatalysts in the energy conversion field.
Journal ArticleDOI
Dispersion-corrected density functional theory for aromatic interactions in complex systems.
TL;DR: This Account starts with an analysis of the noncovalent interactions in simple model dimers of hexafluorobenzene and benzene, with a focus on electrostatic and dispersion interactions, and demonstrates that new nonlocal, density-dependent dispersion corrections and atom pairwise schemes mutually agree with each other.
Journal ArticleDOI
Gas adsorption on MoS2 monolayer from first-principles calculations
TL;DR: In this paper, the van der Waals interactions between gas molecules and MoS2 were investigated and it was shown that only NO and NO2 can bind strongly to MoS 2 sheet compared to other gas molecules, in line with experimental observations.
Journal ArticleDOI
Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
Dominik Gresch,Gabriel Autès,Oleg V. Yazyev,Matthias Troyer,David Vanderbilt,B. Andrei Bernevig,Alexey A. Soluyanov,Alexey A. Soluyanov +7 more
TL;DR: The Z2Pack software package as mentioned in this paper is suitable for high-throughput screening of materials databases for compounds with nontrivial topologies, which can be used to identify topological materials optimal for experimental probes.
Journal ArticleDOI
Light- and bias-induced metastabilities in Cu(In,Ga)Se2 based solar cells caused by the (VSe-VCu) vacancy complex
Stephan Lany,Alex Zunger +1 more
TL;DR: In this paper, the authors investigate theoretically light and bias-induced metastabilities in CIGS-based solar cells, suggesting the Se-Cu divacancy complex (VSe-VCu) as the source of this hitherto puzzling phenomena.
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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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
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