The SIESTA method for ab initio order-N materials simulation
José M. Soler,Emilio Artacho,Julian D. Gale,Alberto García,Javier Junquera,Javier Junquera,Pablo Ordejón,Daniel Sánchez-Portal +7 more
TLDR
In this paper, a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals, was developed and implemented.Abstract:
We have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals. Exchange and correlation are treated with the local spin density or generalized gradient approximations. The basis functions and the electron density are projected on a real-space grid, in order to calculate the Hartree and exchange-correlation potentials and matrix elements, with a number of operations that scales linearly with the size of the system. We use a modified energy functional, whose minimization produces orthogonal wavefunctions and the same energy and density as the Kohn-Sham energy functional, without the need for an explicit orthogonalization. Additionally, using localized Wannier-like electron wavefunctions allows the computation time and memory required to minimize the energy to also scale linearly with the size of the system. Forces and stresses are also calculated efficiently and accurately, thus allowing structural relaxation and molecular dynamics simulations.read more
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Spin-Valve Effect in NiFe/MoS2/NiFe Junctions
Weiyi Wang,Awadhesh Narayan,Awadhesh Narayan,Lei Tang,Kapildeb Dolui,Yanwen Liu,Xiang Yuan,Yibo Jin,Yizheng Wu,Ivan Rungger,Stefano Sanvito,Faxian Xiu +11 more
TL;DR: TMDs are identified as a promising spacer compound in magnetic tunnel junctions and may open a new avenue for the TMDs-based spintronic applications.
Journal ArticleDOI
Unraveling the formation mechanism of graphitic nitrogen-doping in thermally treated graphene with ammonia
Xiao-Fei Li,Ke-Yan Lian,Lingling Liu,Yingchao Wu,Qi Qiu,Jun Jiang,Mingsen Deng,Yi Luo,Yi Luo +8 more
TL;DR: Results show that among the commonly native point defects in graphene, only the single vacancy 5–9 and divacancy 555–777 have the desirable electronic structures to trap N-containing groups and to mediate the subsequent dehydrogenation processes.
Journal ArticleDOI
A review on the flexural mode of graphene: lattice dynamics, thermal conduction, thermal expansion, elasticity and nanomechanical resonance
TL;DR: This review focuses on exploring the relationship between the flexural mode and thermal and mechanical properties of graphene, and describes how the Young's modulus of graphene can be extracted from its thermal fluctuations, which are dominated by theflexural mode.
Journal ArticleDOI
Stability and mobility of self-interstitials and small interstitial clusters in α-iron: ab initio and empirical potential calculations
TL;DR: In this article, the stability and mobility of self-interstitials and small interstitial clusters in α-Fe were investigated by means of calculations performed in the framework of the density functional theory using the SIESTA code.
Journal ArticleDOI
Mobile Surface Traps in CdSe Nanocrystals with Carboxylic Acid Ligands
TL;DR: In this paper, the authors performed ab initio calculations of the realistic Cd-rich CdSe nanocrystals with covalently bound carboxylic acid (X-type) ligands.
References
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Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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TL;DR: In this paper, the Hartree-Fock Approximation of many-body techniques and the Electron Gas Polarons and Electron-phonon Interaction are discussed.