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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Stability of Lithiated Silicene from First Principles
Tim H. Osborn,Amir A. Farajian +1 more
TL;DR: In this article, the authors explore the adsorption characteristics and stability of lithium on silicene from first principles and show that lithium adaption could provide a unique method for isolating a stable sil...
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Effect of the Anchoring Group on Electron Injection: Theoretical Study of Phosphonated Dyes for Dye-Sensitized Solar Cells
TL;DR: In this paper, the effect of the size and nature of the anchoring group on the injection times of a set of organic dyes on TiO2 rutile (110) and anatase (101) surfaces for the most stable adsorption geometries of the anchor group was analyzed.
Journal ArticleDOI
SALMON: Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience
Masashi Noda,Shunsuke A. Sato,Yuta Hirokawa,Mitsuharu Uemoto,Takashi Takeuchi,Shunsuke Yamada,Atsushi Yamada,Yasushi Shinohara,Maiku Yamaguchi,Kenji Iida,Isabella Floss,Tomohito Otobe,Kyung-Min Lee,Kazuya Ishimura,Taisuke Boku,George F. Bertsch,Katsuyuki Nobusada,Kazuhiro Yabana +17 more
TL;DR: An overview of the capabilities of the SALMON software package is provided, showing several sample calculations of the real-time, real-space calculation of the electron dynamics induced in molecules and solids by an external electric field solving the time-dependent Kohn–Sham equation.
Journal ArticleDOI
Loss of nodal quasiparticle integrity in underdoped YBa 2 Cu 3 O 6+ x
D. Fournier,Giorgio Levy,Y. Pennec,J. L. McChesney,Aaron Bostwick,Eli Rotenberg,Ruixing Liang,Walter Hardy,D. A. Bonn,Ilya Elfimov,Andrea Damascelli +10 more
TL;DR: In this paper, the existence and evolution of quasiparticles across the whole phase diagram of a cuprate superconductor was established. But the model was based on the same model as the one proposed in this paper.
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Doping Strategies for Monolayer MoS2 via Surface Adsorption: A Systematic Study
TL;DR: In this article, the effect of surface adsorption of different atoms on the electronic properties of monolayer molybdenum disulfide (MoS2) was systematically explored using density functional theory calculations.
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.