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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Millisecond synthesis of CoS nanoparticles for highly efficient overall water splitting
Yanan Chen,Shaomao Xu,Shuze Zhu,Rohit J. Jacob,Glenn Pastel,Yanbin Wang,Yiju Li,Jiaqi Dai,Fengjuan Chen,Hua Xie,Boyang Liu,Yonggang Yao,Lourdes Salamanca-Riba,Michael R. Zachariah,Teng Li,Liangbing Hu +15 more
TL;DR: In this paper, an ultrafast synthesis technique for transition metal chalcogenide nanoparticles assisted by high temperature treatment is presented. And the authors demonstrate that cobalt sulfide and few-layer graphene core-shell nanoparticles embedded in RGO nanosheets exhibit remarkable bifunctional electrocatalytic activity and stability for overall water splitting, which is comparable to commercial 40 wt.% platinum/carbon (Pt/C) electro catalysts.
Journal ArticleDOI
Ambipolar MoS2 Transistors by Nanoscale Tailoring of Schottky Barrier Using Oxygen Plasma Functionalization
Filippo Giannazzo,Gabriele Fisichella,Giuseppe Greco,Salvatore Di Franco,Ioannis Deretzis,Antonino La Magna,Corrado Bongiorno,Giuseppe Nicotra,Corrado Spinella,Michelangelo Scopelliti,Bruno Pignataro,Simonpietro Agnello,Fabrizio Roccaforte +12 more
TL;DR: It is shown that the SBH of multilayer MoS2 surface can be tailored at nanoscale using soft O2 plasma treatments and can be conveniently tuned starting from a narrow SBH distribution to a broader distribution after 600 s O1 plasma treatment, which allows both electron and hole injection.
Journal ArticleDOI
First Principles Tafel Kinetics for Resolving Key Parameters in Optimizing Oxygen Electrocatalytic Reduction Catalyst
TL;DR: In this article, first principles based theoretical methods were used to resolve the Tafel behavior and the polarization kinetics for oxygen reduction reaction (ORR) on Pt in aqueous soundings and reveal the origin of some key problems, mainly associated with the low intrinsic activity and the rapid poisoning of the electrocatalyst.
Journal ArticleDOI
Scanning tunneling microscopy images of alkane derivatives on graphite: role of electronic effects.
TL;DR: First principles calculations based on density functional theory show that an electronic effect can explain the observed alternation in scanning tunneling microscopy images of self-assembled monolayers of close-packed alkane chains on highly oriented pyrolitic graphite.
Journal ArticleDOI
The sensitive detection of formaldehyde in aqueous media using zirconium-based metal organic frameworks
TL;DR: In this paper, the amino derivative of the UiO-66 metal organic framework (MOF) was investigated for potential use as a sensing probe for formaldehyde (FA) in an aqueous medium.
References
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Journal ArticleDOI
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.