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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Doped GNR p–n Junction as High Performance NDR and Rectifying Device
TL;DR: In this paper, theoretical results on transport properties of B-and N-doped aGNR p-n junction were presented on the basis of density functional theory and nonequilibrium Green's function technique, which revealed that the voltage rectifying efficiency can be highly enhanced by forming a tandem diode by connecting two single diodes in series.
Journal ArticleDOI
Stable Sulfur‐Intercalated 1T′ MoS2 on Graphitic Nanoribbons as Hydrogen Evolution Electrocatalyst
Joakim Ekspong,Robin Sandström,Lakshmy Pulickal Rajukumar,Mauricio Terrones,Mauricio Terrones,Thomas Wågberg,Eduardo Gracia-Espino +6 more
TL;DR: The metastable 1T′ polymorph of molybdenum disulfide (MoS2) has shown excellent catalytic activity toward the hydrogen evolution reaction (HER) in water splitting applications as discussed by the authors.
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Confined propagation of covalent chemical reactions on single-walled carbon nanotubes
Shun-Liu Deng,Yin Zhang,Alexandra H. Brozena,Maricris L. Mayes,Parag Banerjee,Wen An Chiou,Gary W. Rubloff,George C. Schatz,YuHuang Wang +8 more
TL;DR: The Billups-Birch reductive alkylation, a variant of the nearly century-old Birch reduction, occurs on single-walled carbon nanotubes by defect activation and propagates exclusively from sp(3) defect sites, with an estimated probability more than 1,300 times higher than otherwise random bonding to the 'π-electron sea'.
Journal ArticleDOI
Ab initio calculations of NO2 and SO2 chemisorption onto non-polar ZnO surfaces
TL;DR: In this article, an ab initio study of NO 2 and SO 2 chemisorption on non-polar ZnO ( 1 0 1 ¯ 0 ) and Zn O ( 1 1 2¯ 0 ) surfaces with the aim of providing theoretical hints for further developments in gas sensors is presented.
Journal ArticleDOI
Three-phase junction for modulating electron–hole migration in anatase–rutile photocatalysts
TL;DR: Theory resolves the anatase–rutile phase junction structure and characterizes its role in photocatalysis as a single-way valve modulating electron–hole separation.
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.