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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Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections.
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An efficient molybdenum disulfide/cobalt diselenide hybrid catalyst for electrochemical hydrogen generation.
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Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D" layer.
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TL;DR: In this article, the authors used ab initio simulations and high-pressure experiments to show that at pressures and temperatures of the D" layer, MgSiO3 transforms from perovskite into a layered CaIrO3-type post-perovskites phase.
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Formation enthalpies by mixing GGA and GGA + U calculations
Anubhav Jain,Geoffroy Hautier,Shyue Ping Ong,Charles J. Moore,C.C. Fischer,Kristin A. Persson,Gerbrand Ceder +6 more
TL;DR: In this paper, the authors examined the shortcomings of the generalized gradient approximation (GGA) and GGA+U in accurately characterizing such difficult reactions and then outline a methodology that mixes GGA and GA+U total energies (using known binary formation data for calibration) to more accurately predict formation enthalpies.
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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