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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Comparative Study of Defect Reactivity in Graphene
Pablo A. Denis,Federico Iribarne +1 more
TL;DR: In this paper, the authors applied dispersion corrected density functional theory to gauge the reactivity of the most common defects found in graphene, and found that the extent to which defects increase reactivity is strongly dependent on the functional group to be attached and the number of functional groups attached.
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Encapsulation of organic molecules in carbon nanotubes: role of the van der Waals interactions
TL;DR: In this article, a review of the fundamental and applied research done on encapsulated molecules in carbon nanotubes is presented, particularly focusing on the weak and van der Waals interactions which rule the molecule-tube coupling.
Journal ArticleDOI
Electronic and Structural Distortions in Graphene Induced by Carbon Vacancies and Boron Doping
Ricardo Faccio,Luciana Fernández-Werner,Helena Pardo,Cecilia Goyenola,Oscar N. Ventura,Alvaro W. Mombrú +5 more
TL;DR: In this article, the structural and electronic distortions of modified graphene by the creation of vacancies, the inclusion of boron atoms, and the coexistence of both, by means of total energy and band structure calculations, are investigated.
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A first principle Comparative study of electronic and optical properties of 1H – MoS2 and 2H – MoS2
Ashok Kumar,P. K. Ahluwalia +1 more
TL;DR: In this article, the electronic and optical properties of 1 H -MoS 2 have been calculated and compared with existing experimental results. But the results are in very good agreement with experimental results and the results of the calculated results are also consistent with the theoretical results.
Journal ArticleDOI
Chirality-Dependent Electron Spin Filtering by Molecular Monolayers of Helicenes
Matthias Kettner,Volodymyr V. Maslyuk,Daniel Nürenberg,Johannes Seibel,Rafael Gutierrez,Gianaurelio Cuniberti,Karl-Heinz Ernst,Karl-Heinz Ernst,Helmut Zacharias +8 more
TL;DR: The results support the semiclassical picture of electronic transport along a helical pathway under the influence of spin-orbit coupling induced by the electrostatic molecular potential.
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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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.