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
More filters
Journal ArticleDOI
Brønsted–Evans–Polanyi and Transition State Scaling Relations of Furan Derivatives on Pd(111) and Their Relation to Those of Small Molecules
TL;DR: In this paper, transition state scaling (TSS) linear free energy relations are extended to C-H, O-H and C-C bond breaking reactions occurring on the ring and the functional groups of furan.
Journal ArticleDOI
Novel green phosphorene as a superior chemical gas sensing material.
Thanayut Kaewmaraya,Lappawat Ngamwongwan,Pairot Moontragoon,Wirat Jarernboon,Deobrat Singh,Rajeev Ahuja,Amir Karton,Tanveer Hussain +7 more
TL;DR: Gas-sensing characteristics of pristine and defected GreenP towards major environmental gases are presented using combination of the density functional theory, statistical thermodynamic modeling, and the non-equilibrium Green's function approach (NEGF).
Journal ArticleDOI
Evidence of Diamond Nanowires Formed inside Carbon Nanotubes from Diamantane Dicarboxylic Acid
Jinying Zhang,Zhen Zhu,Yanquan Feng,Hitoshi Ishiwata,Yasumitsu Miyata,Ryo Kitaura,Jeremy E. P. Dahl,Robert M. K. Carlson,Natalie A. Fokina,Peter R. Schreiner,David Tománek,Hisanori Shinohara +11 more
TL;DR: Compound 1 was sublimed and self-assembled into the quasi-1D space of double-wall CNTs (DWCNTs) by a vaporphase reaction, and may be a promising choice to yield diamond nanowires inside C NTs.
Journal ArticleDOI
Insulator-to-Metallic Spin-Filtering in 2D-Magnetic Tunnel Junctions Based on Hexagonal Boron Nitride.
Maëlis Piquemal-Banci,Regina Galceran,Florian Godel,Sabina Caneva,Marie-Blandine Martin,Robert S. Weatherup,Piran R. Kidambi,Karim Bouzehouane,Stéphane Xavier,Abdelmadjid Anane,Frédéric Petroff,Albert Fert,Simon M-M Dubois,Jean-Christophe Charlier,John Robertson,Stephan Hofmann,Bruno Dlubak,Pierre Seneor +17 more
TL;DR: The integration of atomically thin 2D insulating hexagonal boron nitride (h-BN) tunnel barriers into magnetic tunnel junctions (2D-MTJs) by fabricating two illustrative systems and discussing h-BN potential for metallic spin filtering are reported.
Journal ArticleDOI
Modeling the iron oxides and oxyhydroxides for the prediction of environmentally sensitive phase transformations
Haibo Guo,Amanda S. Barnard +1 more
TL;DR: In this paper, a comparative study of structure, magnetization, and elasticity properties of iron oxides and oxyhydroxides using density-functional-theory calculations with plane-wave (PW) and locally-confined atomicorbital basis sets is presented.
References
More filters
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.