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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P2-Na0.6[Cr0.6Ti0.4]O2 cation-disordered electrode for high-rate symmetric rechargeable sodium-ion batteries.
TL;DR: It is demonstrated that the approach of preventing Na+/vacancy ordering by breaking charge ordering in the transition metal layer opens a simple way to design disordered electrode materials with high power density and long cycle life.
Journal ArticleDOI
Carbon-supported bimetallic Pd–Fe catalysts for vapor-phase hydrodeoxygenation of guaiacol
Junming Sun,Ayman M. Karim,He Zhang,Libor Kovarik,Xiaohong Shari Li,Alyssa J. R. Hensley,Jean-Sabin McEwen,Yong Wang,Yong Wang +8 more
TL;DR: In this article, carbon-supported metal catalysts (Cu/C, Fe/C and PdFe/C) were characterized and evaluated for vapor-phase hydrodeoxygenation (HDO) of guaiacol (GUA), aiming at the identification/elucidation of active catalysts for high-yield production of completely hydro deoxygenated products (e.g., benzene).
Journal ArticleDOI
Electron transport via polaron hopping in bulk Ti O 2 : A density functional theory characterization
N. Aaron Deskins,Michel Dupuis +1 more
TL;DR: In this paper, the authors used the Marcus theory to model the electron transfer process in TiO2 and obtained the relevant parameters in Marcus theory (namely the activation energy ΔG*, the reorganization energy λ, and the electronic coupling matrix elements Vab) for selected crystallographic directions in rutile and anatase, using periodic DFT+U and Hartree-Fock cluster calculations.
Journal ArticleDOI
A lithium–oxygen battery with a long cycle life in an air-like atmosphere
Mohammad Asadi,Mohammad Asadi,Baharak Sayahpour,Pedram Abbasi,Anh T. Ngo,Klas Karis,Jacob R. Jokisaari,Cong Liu,Badri Narayanan,Marc Gerard,Poya Yasaei,Xuan Hu,Arijita Mukherjee,Kah Chun Lau,Rajeev S. Assary,Fatemeh Khalili-Araghi,Robert F. Klie,Larry A. Curtiss,Amin Salehi-Khojin +18 more
TL;DR: A system comprising a lithium carbonate-based protected anode, a molybdenum disulfide cathode and an ionic liquid/dimethyl sulfoxide electrolyte that operates as a lithium–air battery in a simulated air atmosphere with a long cycle life of up to 700 cycles is reported.
Journal ArticleDOI
Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.
Graeme M. Day,Timothy G. Cooper,Aurora J. Cruz-Cabeza,Katarzyna E. Hejczyk,Herman L. Ammon,Stephan X. M. Boerrigter,Jeffrey S. Tan,Raffaele Guido Della Valle,Elisabetta Venuti,Jovan Jose,Shridhar R. Gadre,Gautam R. Desiraju,Tejender S. Thakur,Bouke P. van Eijck,Julio C. Facelli,Victor E. Bazterra,Marta B. Ferraro,D. W. M. Hofmann,Marcus A. Neumann,Frank J. J. Leusen,John Kendrick,Sarah L. Price,Alston J. Misquitta,Panagiotis G. Karamertzanis,Gareth W. A. Welch,Harold A. Scheraga,Yelena A. Arnautova,Martin U. Schmidt,Jacco van de Streek,Alexandra K. Wolf,Bernd Schweizer +30 more
TL;DR: The results reflect important improvements in modelling methods and suggest that, at least for the small and fairly rigid types of molecules included in this blind test, such calculations can be constructively applied to help understand crystallization and polymorphism of organic molecules.
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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