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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Monolayer tellurene–metal contacts
Jiahuan Yan,Xiuying Zhang,Yuanyuan Pan,Jingzhen Li,Bowen Shi,Shiqi Liu,Jie Yang,Zhigang Song,Han Zhang,Meng Ye,Ruge Quhe,Yangyang Wang,Jinbo Yang,Feng Pan,Jing Lu +14 more
TL;DR: In this article, the interfacial characteristics of monolayer (ML) tellurene field effect transistors with a series of common bulk metals and 2D graphene as electrodes were comprehensively examined.
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Theoretical characterization of sulfur and nitrogen dual-doped graphene
TL;DR: In this paper, the structural and electronic properties of sulfur and nitrogen dual-doped graphene were analyzed. And the formation energy of the dualdoped graph was found to be 1.36eV smaller than the sum of the formation energies of the two classes.
Journal ArticleDOI
Concentration dependence of the band gaps of phosphorus and sulfur doped graphene
TL;DR: In this article, first principle calculations were applied to study the electronic properties of S and P-doped graphene, in particular, the PBE and HSE06 density functionals were utilized.
Journal ArticleDOI
Intercalation and diffusion of lithium ions in a carbon nanotube bundle by ab initio molecular dynamics simulations
TL;DR: Li et al. as mentioned in this paper investigated the intercalation and diffusion of lithium ions in a bundle of carbon nanotubes (CNTs) via an ab initio molecular dynamics simulation method based on the density functional theory.
Journal ArticleDOI
Density functional theory based treatment of amino acids adsorption on single-walled carbon nanotubes
TL;DR: In this article, the adsorption of a few amino acids on (10, 0) carbon nanotubes (CNTs) were investigated through calculations within density functional theory based methods.
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.