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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Computational study of the surface properties of aluminum nanoparticles
Bharat Medasani,Igor Vasiliev +1 more
TL;DR: In this article, the surface energy, surface stress, and lattice contraction of Al nanoparticles were calculated using ab initio density functional and empirical computational techniques using siesta pseudopotential method combined with the generalized gradient approximation.
Journal ArticleDOI
Intermolecular effect in molecular electronics.
TL;DR: The method used combines a Green function approach to quantum transport with density functional theory for the electronic properties of benzylmercaptane molecules sandwiched between gold electrodes finds that the conductance increases when intermolecular interaction comes into play.
Journal ArticleDOI
A promising anchor group for efficient organic dye sensitized solar cells with iodine-free redox shuttles: a theoretical evaluation
TL;DR: In this paper, the advantages and disadvantages of a new anchor group 2-(1,1-dicyanomethylene)rhodamine (DCRD) in D-π-A dyes for dye sensitized solar cells, compared with the commonly used anchor group cyanoacrylic acid (CA), were firstly investigated through DFT/TDDFT calculations on the dye/(TiO2)48/electrolyte interfacial electronic dynamics.
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Edge-Functionalized Graphene Nanoplatelets as Metal-Free Electrocatalysts for Dye-Sensitized Solar Cells.
Do Hyung Kweon,Jong-Beom Baek +1 more
TL;DR: The synthesis, characterizations, and applications of EFGnPs, specifically, as metal-free carbon-based electrocatalysts for dye-sensitized solar cells (DSSCs) in both cobalt and iodine electrolytes are reviewed.
Journal ArticleDOI
Systematic pseudopotentials from reference eigenvalue sets for DFT calculations
Pablo Rivero,Víctor M. García-Suárez,David Pereñiguez,Kainen L. Utt,Yurong Yang,Laurent Bellaiche,Kyungwha Park,Jaime Ferrer,Salvador Barraza-Lopez +8 more
TL;DR: In this article, the authors present a pragmatic method to optimize pseudopotentials for arbitrary materials directly from eigenvalue sets consistent with all-electron results, which represents a much needed pragmatic route for the creation and assessment of sensitive pseudopotential for DFT calculations that has been exemplified within the context of the SIESTA code.
References
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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.
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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.
Book
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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.