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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Methods for First-Principles Alloy Thermodynamics
TL;DR: In this paper, the coarse-grained concept and the cluster expansion formalism are used to generate simple effective Hamiltonians that accurately reproduce quantum mechanical calculation results and can be used to efficiently sample configurational, vibrational, and electronic excitations and enable the prediction of thermodynamic properties at nonzero temperatures.
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Structural, Mechanical, and Reactivity Properties of Tricalcium Aluminate Using First-Principles Calculations
TL;DR: In this article, the elastic moduli tensor of tricalcium aluminate (C3A) has been determined by means of ab-initio simulations, and the authors have identified which atoms and sites are more suitable to suffer chemical attacks.
Journal ArticleDOI
Applied Bohmian mechanics
TL;DR: In this article, the authors present a large list of examples showing how the Bohmian formalism provides a useful solution in different forefront research fields for this kind of problems (where the Bohmanian and the quantum hydrodynamic formalisms coincide).
Journal ArticleDOI
Electronic band structure of high‐index silicon nanowires
TL;DR: In this paper, the electronic properties of high-index free-standing silicon nanowires were calculated and it was shown that the magnitude of the gap depends strongly on the wire growth direction, which is due to the different effective confinement length and effective masses for the ΓX-derived silicon states.
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Controlling Half-Metallicity of Graphene Nanoribbons by Using a Ferroelectric Polymer
TL;DR: In this article, a method to drive zigzag graphene nanoribons into the half-metallic state using a ferroelectric material, poly(vinylidene fluoride) (PVDF), was presented.
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.