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
Citations
More filters
Journal ArticleDOI
Stability of direct band gap under mechanical strains for monolayer MoS2, MoSe2, WS2 and WSe2
Shuo Deng,Lijie Li,Min Li +2 more
TL;DR: In this article, single layer transition-metal dichalcogenides materials (MoS2, MoSe2, WS2 and WSe2) were investigated using the first-principles method with the emphasis on their responses to mechanical strains.
Journal ArticleDOI
Electronic properties and stability of graphene nanoribbons: An interpretation based on Clar sextet theory
TL;DR: In this article, the electronic structure and the stability of hydrogen-terminated graphene nanoribbons are evaluated by means of gradient-corrected density functional theory calculations and rationalized by application of Clar's theory of the aromatic sextet.
Journal ArticleDOI
Between scylla and charybdis: hydrophobic graphene-guided water diffusion on hydrophilic substrates.
Jin-Soo Kim,Jin Sik Choi,Jin Sik Choi,Mi Jung Lee,Bae Ho Park,Danil Bukhvalov,Young-Woo Son,Duhee Yoon,Hyeonsik Cheong,Jun-Nyeong Yun,Yousung Jung,Jeong Young Park,Miquel Salmeron +12 more
TL;DR: Using atomic force microscopy, it is found that while the hydrophilic substrates determine the structure of water near its surface, graphene guides its diffusion, favouring growth of intercalated water domains along the C-C bond zigzag direction.
Journal ArticleDOI
Electrochemical and density functional theory investigation on high selectivity and sensitivity of exfoliated nano-zirconium phosphate toward lead(II).
TL;DR: The exfoliated ZrP shows the strongest adsorption capability toward Pb(II) among all heavy metal ions, thereby resulting in selective detection consequently, and a new route to realize the improved selectivity in electrochemical sensing of toxic metal ions is provided.
Journal ArticleDOI
Quantum interference and heteroaromaticity of para-and meta-linked bridged biphenyl units in single molecular conductance measurements
Markus Gantenbein,Lin Wang,Alaa A. Al-Jobory,Ali K. Ismael,Ali K. Ismael,Colin J. Lambert,Wenjing Hong,Wenjing Hong,Martin R. Bryce +8 more
TL;DR: This study establishes that both quantum interference and heteroaromaticity in the molecular core units play important and inter-related roles in determining the conductance of single molecular junctions.
References
More filters
Journal ArticleDOI
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.