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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Selective oxidative dehydrogenation of propane to propene using boron nitride catalysts
Joseph T. Grant,Carlos A. Carrero,F. Goeltl,Juan M. Venegas,Philipp Mueller,Samuel P. Burt,Sarah E. Specht,William P. McDermott,Alessandro Chieregato,Ive Hermans +9 more
TL;DR: Hexagonal boron nitride and bor on nitride nanotubes exhibit unique and hitherto unanticipated catalytic properties, resulting in great selectivity to olefins, which is a game-changing technology in the chemical industry.
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Moiré excitons: From programmable quantum emitter arrays to spin-orbit–coupled artificial lattices
TL;DR: It is found that the moiré hosts complex hopping honeycomb superlattices, where exciton bands feature a Dirac node and two Weyl nodes, connected by spin-momentum–locked topological edge modes, which underlies the SOC when hopping couples nanodots into superlATTices.
Journal ArticleDOI
Wannier90 as a community code: new features and applications.
Giovanni Pizzi,Valerio Vitale,Valerio Vitale,Ryotaro Arita,Stefan Blügel,Frank Freimuth,Guillaume Géranton,Marco Gibertini,Marco Gibertini,Dominik Gresch,Charles Johnson,Takashi Koretsune,Takashi Koretsune,Julen Ibañez-Azpiroz,Hyungjun Lee,Hyungjun Lee,Jae-Mo Lihm,Daniel Marchand,Antimo Marrazzo,Yuriy Mokrousov,Jamal I. Mustafa,Yoshiro Nohara,Yusuke Nomura,Lorenzo Paulatto,Samuel Poncé,Thomas Ponweiser,Junfeng Qiao,Florian Thöle,Stepan S. Tsirkin,Stepan S. Tsirkin,Małgorzata Wierzbowska,Nicola Marzari,David Vanderbilt,Ivo Souza,Ivo Souza,Arash A. Mostofi,Jonathan R. Yates +36 more
TL;DR: Wannier90 as mentioned in this paper is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states, which is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these BLoch states.
Journal ArticleDOI
Universal fragment descriptors for predicting properties of inorganic crystals
TL;DR: Data from the AFLOW repository for ab initio calculations is combined with Quantitative Materials Structure-Property Relationship models to predict important properties: metal/insulator classification, band gap energy, bulk/shear moduli, Debye temperature and heat capacities.
Journal ArticleDOI
Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide
Avinash P. Nayak,Swastibrata Bhattacharyya,Jie Zhu,Jin Liu,Xiang Wu,Tribhuwan Pandey,Changqing Jin,Abhishek K. Singh,Deji Akinwande,Jung-Fu Lin +9 more
TL;DR: This work reports comprehensive studies on the pressure-dependent electronic, vibrational, optical and structural properties of multilayered molybdenum disulphide up to 35 GPa and reveals a structural lattice distortion followed by an electronic transition from a semiconducting to metallic state.
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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