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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Tuning molecular orbitals in molecular electronics and spintronics
Woo Youn Kim,Kwang S. Kim +1 more
TL;DR: It is shown that the magnetic field can be used to control molecular orbitals, a key ingredient in determining the transport properties of molecules, and a new type of magnetoresistance, and with extremely large values, so-called super-magnetoresistance (distinct from the conventional tunneling or giant magnetoreistance), is available with this method.
Journal ArticleDOI
Structural and dielectric properties of crystalline and amorphous ZrO2
TL;DR: In this paper, the first principles of structural, vibrational and lattice dielectric properties of cubic, tetragonal, and monoclinic phases of ZrO 2 and HfO 2 were discussed.
Journal ArticleDOI
Tuning the electronic structure of graphene nanoribbons through chemical edge modification : a theoretical study
TL;DR: In this paper, the effects of chemical edge modifications on structural and electronic properties of nanoribbons with different widths based on the tight-binding scheme were investigated. And theoretical results show that addends can change the band structures of armchair GNRs and even result in observable metal-to-insulator transition.
Journal ArticleDOI
DFT: A Theory Full of Holes?
TL;DR: A rough, quirky overview of both the history and present state of the art of density functional theory can be found in this article, where the authors focus on the underlying exact theory, the origin of approximations, and the tension between empirical and non-empirical approaches.
Journal ArticleDOI
Materials Cloud, a platform for open computational science.
Leopold Talirz,Snehal Kumbhar,Elsa Passaro,Aliaksandr V. Yakutovich,Valeria Granata,Fernando Gargiulo,Marco Borelli,Martin Uhrin,Sebastiaan P. Huber,Spyros Zoupanos,Carl S. Adorf,Casper W. Andersen,Ole Schütt,Ole Schütt,Carlo A. Pignedoli,Carlo A. Pignedoli,Daniele Passerone,Daniele Passerone,Joost VandeVondele,Joost VandeVondele,Thomas C. Schulthess,Thomas C. Schulthess,Berend Smit,Giovanni Pizzi,Nicola Marzari +24 more
TL;DR: The Materials Cloud as mentioned in this paper is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling, and it hosts archival and dissemination services for raw and curated data, together with their provenance graph, modelling services and virtual machines.
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.
Journal ArticleDOI
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.