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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Interaction of molecular hydrogen with microporous metal organic framework materials at room temperature.
Nour Nijem,Jean François Veyan,Lingzhu Kong,Kunhao Li,Sanhita Pramanik,Yonggang Zhao,Jing Li,David C. Langreth,Yves J. Chabal +8 more
TL;DR: Infrared absorption spectroscopy measurements reveal that the MOF ligands are weakly perturbed upon incorporation of guest molecules and the molecular hydrogen (H(2) stretch mode is red-shifted from its unperturbed value, indicating that IR shifts are dominated by the environment (organic ligand, metal center, and structure) rather than the strength of the interaction.
Journal ArticleDOI
Enhanced Thermoelectric Efficiency of Porous Silicene Nanoribbons
TL;DR: The combination of a high, temperature-insensitive ZTe, and the ability to choose the sign of the thermopower identifies nanoporous silicene as an ideal thermoelectric material with the potential for unprecedented performance.
Journal ArticleDOI
Femtosecond Spin Current Pulses Generated by the Nonthermal Spin-Dependent Seebeck Effect and Interacting with Ferromagnets in Spin Valves.
Alexandr Alekhin,Ilya Razdolski,Nikita Ilin,Jan Philipp Meyburg,Detlef Diesing,Vladimir Roddatis,Ivan Rungger,Maria Stamenova,Stefano Sanvito,Uwe Bovensiepen,Alexey Melnikov,Alexey Melnikov +11 more
TL;DR: The demonstrated rotation of spin polarization of hot electrons upon interaction with noncollinear magnetization at Au/Fe interfaces holds high potential for future spintronic devices.
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First-Principles Study and Model of Dielectric Functions of Silver Nanoparticles
Yi He,Taofang Zeng +1 more
TL;DR: In this article, the dielectric functions of ultrafine silver nanoparticles with up to 586 atoms are computed using the density functional theory and a two-dimensional diagram method is developed to analyze the electronic transitions.
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Au on (111) and (110) surfaces of CeO2: A density-functional theory study
TL;DR: In this paper, the atomic structures of gold supported on (1, 1/1/1) and (1, 1/0) surfaces of CeO2 have been studied 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.
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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.