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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Ab initio carbon capture in open-site metal–organic frameworks
Allison L. Dzubak,Li-Chiang Lin,Jihan Kim,Joseph A. Swisher,Roberta Poloni,Sergey N. Maximoff,Berend Smit,Laura Gagliardi +7 more
TL;DR: Monte Carlo simulations based on an ab initio force field generated for CO(2) in Mg-MOF-74 shed some light on the interpretation of thermodynamic data from flue gas in this material.
Journal ArticleDOI
Mechanism and activity of photocatalytic oxygen evolution on titania anatase in aqueous surroundings.
TL;DR: It is shown that the high overpotential of the OER can be significantly reduced, with extra occupied levels above the valence band, and visible light is, in principle, capable of driving the photocatatlytic OER on anatase kinetically.
Journal ArticleDOI
Enhanced superconductivity in atomically thin TaS2.
Efrén Navarro-Moratalla,Efrén Navarro-Moratalla,Joshua O. Island,Samuel Mañas-Valero,Elena Pinilla-Cienfuegos,Elena Pinilla-Cienfuegos,Andres Castellanos-Gomez,Andres Castellanos-Gomez,Jorge Quereda,Gabino Rubio-Bollinger,Luca Chirolli,José Ángel Silva-Guillén,Nicolás Agraït,Nicolás Agraït,Gary A. Steele,Francisco Guinea,Herre S. J. van der Zant,Eugenio Coronado +17 more
TL;DR: This work provides evidence that reducing the dimensionality can strengthen superconductivity as opposed to the weakening effect that has been reported in other 2D materials so far.
Journal ArticleDOI
DNA base detection using a single-layer MoS2.
TL;DR: MoS2 nanopore benefits from a craftable pore architecture (combination of Mo and S atoms at the edge) which can be engineered to obtain the optimum sequencing signals and is a promising material for base detection via transverse current tunneling measurement.
Journal ArticleDOI
Tuning of the electronic and optical properties of single-layer black phosphorus by strain
TL;DR: In this paper, the same authors showed that the electronic and optical properties of single-layer black phosphorus (BP) depend strongly on the applied strain and the orientation of applied strain.
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.