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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Novel one-dimensional organometallic half metals: vanadium-cyclopentadienyl, vanadium-cyclopentadienyl-benzene, and vanadium-anthracene wires.
Lu Wang,Zixing Cai,Junyu Wang,Jing Lu,Guangfu Luo,Lin Lai,Jing Zhou,Rui Qin,Zhengxiang Gao,Dapeng Yu,Guangping Li,Wai-Ning Mei,Stefano Sanvito +12 more
TL;DR: In this paper, the density functional theory was used to find that organometallic multidecker sandwich clusters may have linear structures, and their total magnetic moments generally increase with the cluster size.
Journal ArticleDOI
Contact Atomic Structure and Electron Transport Through Molecules
TL;DR: This work investigates from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact using benzene sandwiched between two Au leads as a model system using a combined density functional theory and Green function technique.
Journal ArticleDOI
High-Throughput Computational Screening of Chromophores for Dye-Sensitized Solar Cells
TL;DR: In this paper, the authors proposed a model for calculations of electron injection times, which is based on partitioning the semiconductor chromophore system into fragments (TiO(2) slab with adsorbed chromophores's anchoring group, and an isolated chromophORE), and calculating the imaginary part of the self-energy from the electronic properties of the fragments.
Journal ArticleDOI
A density functional theory study of catalytic sites for oxygen reduction in Fe/N/C catalysts used in H2/O2 fuel cells
TL;DR: The oxygen reduction catalytic activity of carbon-supported FeN4 moieties bridging micropores between two graphene sheets was investigated by density functional theory (DFT) and the influence of an axial pyridine group approaching the Fe centre was investigated.
Journal ArticleDOI
Recent advances in modeling and simulation of the exposure and response of tungsten to fusion energy conditions
Jaime Marian,Charlotte Becquart,Christophe Domain,Sergei L. Dudarev,Mark R. Gilbert,Richard J. Kurtz,Daniel R. Mason,Kai Nordlund,A. E. Sand,Lance Lewis Snead,Tomoaki Suzudo,Brian D. Wirth +11 more
TL;DR: A review of recent efforts in computational modeling of W both as a plasmafacing material exposed to He deposition as well as a bulk material subjected to fast neutron irradiation is provided in this article.
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.