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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Tunable Molecular Plasmons in Polycyclic Aromatic Hydrocarbons
Alejandro Manjavacas,Federico Marchesin,Sukosin Thongrattanasiri,Peter Koval,Peter Nordlander,Daniel Sánchez-Portal,F. Javier García de Abajo +6 more
TL;DR: It is shown that chemically synthesized polycyclic aromatic hydrocarbons (PAHs) exhibit molecular plasmon resonances that are remarkably sensitive to the net charge state of the molecule and the atomic structure of the edges, and suggest new paradigms for electro-optical modulation and switching, single-electron detection, and sensing using individual molecules.
Journal ArticleDOI
Stabilizing Active Edge Sites in Semicrystalline Molybdenum Sulfide by Anchorage on Nitrogen‐Doped Carbon Nanotubes for Hydrogen Evolution Reaction
Joakim Ekspong,Tiva Sharifi,Andrey Shchukarev,Alexey Klechikov,Thomas Wågberg,Eduardo Gracia-Espino +5 more
TL;DR: In this article, an abundant and cost-effective electrocatalyst for the hydrogen evolu-tion reaction (HER) is found for a global production of hydrogen from water electrolysis.
Journal ArticleDOI
Effect of Alteration of Antioxidant by UV Treatment on the Dielectric Strength of BOPP Capacitor Film
TL;DR: In this article, the effect of altered products of the antioxidant by UV irradiation on dielectric breakdown strength of metallized biaxially-oriented polypropylene (BOPP) capacitor film was studied.
Journal ArticleDOI
A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet
Asadollah Bafekry,Asadollah Bafekry,Catherine Stampfl,Mitra Ghergherehchi,Saber Farjami Shayesteh +4 more
TL;DR: In this article, the effect of layer thickness, electrical field and strain on the electronic properties of the C 2 N nanosheet was investigated, and it was shown that increasing the thickness of C 2 n can decrease the band gap and induce semiconductor-to-metal transition.
Journal ArticleDOI
MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion
TL;DR: The comparisons validate MMonCa showing that it is powerful and flexible enough to be customized and used to study the damage evolution of defects in a wide range of solid materials.
References
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Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
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.
Book
Introduction to solid state physics
TL;DR: In this paper, the Hartree-Fock Approximation of many-body techniques and the Electron Gas Polarons and Electron-phonon Interaction are discussed.