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.

/pdf/the-siesta-method-for-ab-initio-order-n-materials-simulation-1q65k8c3vq.pdf

The SIESTA method for ab initio order-N materials simulation

In this work we briefly describe the most relevant features of WSXM, a freeware scanning probe microscopy software based on MS-Windows. The article is structured in three different sections: The introduction is a perspective on the importance of software on scanning probe microscopy. The second section is devoted to describe the general structure of the application; in this section the capabilities of WSXM to read third party files are stressed. Finally, a detailed discussion of some relevant procedures of the software is carried out.

https://nanoed.tul.cz/pluginfile.php/1608/mod_resource/content/1/view.pdf

WSXM: a software for scanning probe microscopy and a tool for nanotechnology.

/pdf/honeycomb-carbon-a-review-of-graphene-bjl5wl6ai8.pdf

Honeycomb Carbon: A Review of Graphene

We introduce the 2D counterpart of layered black phosphorus, which we call phosphorene, as an unexplored p-type semiconducting material. Same as graphene and MoS2, single-layer phosphorene is flexible and can be mechanically exfoliated. We find phosphorene to be stable and, unlike graphene, to have an inherent, direct, and appreciable band gap. Our ab initio calculations indicate that the band gap is direct, depends on the number of layers and the in-layer strain, and is significantly larger than the bulk value of 0.31–0.36 eV. The observed photoluminescence peak of single-layer phosphorene in the visible optical range confirms that the band gap is larger than that of the bulk system. Our transport studies indicate a hole mobility that reflects the structural anisotropy of phosphorene and complements n-type MoS2. At room temperature, our few-layer phosphorene field-effect transistors with 1.0 μm channel length display a high on-current of 194 mA/mm, a high hole field-effect mobility of 286 cm2/V·s, and an...

/pdf/phosphorene-an-unexplored-2d-semiconductor-with-a-high-hole-pehm34p0g2.pdf

Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility

https://www.zora.uzh.ch/id/eprint/3175/3/PP_VandeVondele_CPCom_2005QuickManVO.pdf

QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

A model is proposed for the creation and transmission of scientific knowledge, based on the network of citations among research articles. The model allows to assign to each article a nonnegative value for its creativity, i. e. its creation of new knowledge. If the entire publication network is truncated to the first neighbors of an article (the n references that it makes and the m citations that it receives), its creativity value becomes a simple function of n and m. After splitting the creativity of each article among its authors, the cumulative creativity of an author is then proposed as an indicator of her or his merit of research. In contrast with other merit indicators, this creativity index yields similar values for the top scientists in two very different areas (life sciences and physics), thus offering good promise for interdisciplinary analyses.

A Rational Indicator of Scientific Creativity

A computational exploration of cation locations in high- silica Ca-Chabazite

This work has been supported by Brazilian agencies: Fapemig, CNPq, and Ministerio da Ciencia e Tecnologia; by Grants FIS2009-12712, MAT2010-20843-C02-01, and CSD2007-00050 of the Spanish Ministry of Science and Innovation; and by European Grant EU(FP6-029192)

/pdf/stability-and-electronic-structure-of-m-dna-role-of-metal-u6m6kmds8i.pdf

Stability and electronic structure of M -DNA: Role of metal position

Comment on "Theory of ideal metals"

Les temperatures critiques des premieres 3 couches de Xe sur une surface en gradins de Pd, ainsi que les temperatures de formation de rugosite, ont ete mesurees par Miranda et coll. (ibid., 1983, 51, 782). Ces temperatures correspondent a la moitie de celles qu'on peut attendre de la theorie des surfaces homogenes et infinies. Explication des causes de ces faits

José M. Soler

Papers

A Rational Indicator of Scientific Creativity

A computational exploration of cation locations in high- silica Ca-Chabazite

Stability and electronic structure of M -DNA: Role of metal position

Comment on "Theory of ideal metals"

Large Finite-Size Effect on the Critical Temperature of Adsorbed Layers: Xe on Pd[8(100) × (110)]