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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Layered single-bonded nonmolecular phase of nitrogen from first-principles simulation
TL;DR: In this article, a phase of nonmolecular nitrogen, called the layered boat or LB phase, was found by first-principles density functional theory simulations at high pressures.
Journal ArticleDOI
Computational design of multifunctional materials
TL;DR: In this paper, a general scheme for the computational design of new materials using density functional theory was proposed and applied to two classes of materials; ferromagnetic ferroelectrics and half-metallic antiferromagnets.
Journal ArticleDOI
Sub 10 nm Bilayer Bi2O2Se Transistors
Jie Yang,Ruge Quhe,Qiuhui Li,Shiqi Liu,Lianqiang Xu,Lianqiang Xu,Yuanyuan Pan,Han Zhang,Xiuying Zhang,Jingzhen Li,Jiahuan Yan,Bowen Shi,Hua Pang,Lin Xu,Zhiyong Zhang,Jing Lu,Jinbo Yang +16 more
TL;DR: In this article, the performance upper limit of 2D Bi2O2Se FET in an ultrashort channel was investigated, and it was shown that the lower bound of the upper bound is lower than the upper limit for 2D MoS2 FET.
Journal ArticleDOI
First-principles study of hydrogenated graphyne and its family: Stable configurations and electronic structures
Jie Tan,Xiujie He,Mingwen Zhao +2 more
TL;DR: In this paper, the stable configurations and corresponding electronic structures of hydrogenated graphyne and its family were studied and it was shown that at low coverage, hydrogen atoms prefer to chemically adsorb on the carbon atoms in the chains rather than on those in the hexagons.
Journal ArticleDOI
Atomistic Boron-Doped Graphene Field-Effect Transistors: A Route toward Unipolar Characteristics
Paolo Marconcini,Alessandro Cresti,François Triozon,Gianluca Fiori,Blanca Biel,Yann-Michel Niquet,Massimo Macucci,Stephan Roche,Stephan Roche +8 more
TL;DR: Although the computed asymmetries are not sufficient to warrant proper device operation, the results represent an initial step in the direction of improved transfer characteristics and the developed simulation strategy is a powerful new tool for modeling doped graphene nanostructures.
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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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
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.