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
Citations
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Ab initio simulations of silicene hydrogenation
TL;DR: In this article, the geometries and energy of partially hydrogenated silicene (hydrogenation ratios between 3.1 and 100 atom) are calculated using density functional theory.
Journal ArticleDOI
Theoretical study of exchange coupling in 3d-Gd complexes: large magnetocaloric effect systems.
TL;DR: The analysis of the atomic and orbital spin populations reveals that the presence of spin density in the Gd 5d orbital is mainly due to a spin polarization effect, while a delocalization mechanism from the 3d orbitals of the transition metal can be ruled out.
Journal ArticleDOI
Density Functional Theory Study of Iron and Cobalt Carbides for Fischer-Tropsch Synthesis
TL;DR: In this paper, the most important issues in Fischer-Tropsch (FT) synthesis, the activity and methane selectivity, on the carbide surfaces are quantitatively determined and analyzed.
Journal ArticleDOI
Length-dependent thermopower of highly conducting Au-C bonded single molecule junctions.
Jonathan R. Widawsky,Wenbo Chen,Héctor Vázquez,Taekyeong Kim,Ronald Breslow,Mark S. Hybertsen,Latha Venkataraman +6 more
TL;DR: A tight-binding model that explicitly includes the gateway states and the molecular backbone states accurately captures the experimentally measured conductance and thermopower trends is reported.
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Group theory analysis of electrons and phonons in N-layer graphene systems
TL;DR: In this article, the symmetry properties of electrons and phonons in graphene systems as a function of the number of layers were studied and the selection rules for electron-radiation interactions and for the electron-phonon interactions at all points in the Brillouin zone were derived.
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.