Related papers: Structure of Si(114) determined by global optimiza…
Numerical optimization for the inverse design of photonic structures is a tool which is providing increasingly convincing results -- even though the wave nature of problems in photonics makes them particularly complex. In the meantime, the…
The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…
Structured illumination microscopy (SIM) improves resolution by down-modulating high-frequency information of an object to fit within the passband of the optical system. Generally, the reconstruction process requires prior knowledge of the…
The electronic and atomic structure of several $(1\times 1)$ terminations of the (110) polar orientation of SrTiO$_3$ surface are systematically studied by first-principles calculations. The electronic structure of the two stoichiometric…
A method to minimize the cost of the structural design of reinforced concrete structures using Biogeography-Based Optimization, an evolutionary algorithm, is presented. SAP2000 is used as computational engine, taking into account modelling…
The deposition of one silicon monolayer on Ag(111) gives rise to a set of superstructures depending on growth conditions. These superstructures are correlated to the epitaxy between the honeycomb structure of silicon (so called silicene)…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
The physical process creating layered structure in planetary rocky bodies is considered here to be multicomponent solidification. This is a unified alternative approach to the present interpretations where each layer is reasoned and matched…
The paper presents a topology optimization approach that designs an optimal structure, called a self-supporting structure, which is ready to be fabricated via additive manufacturing without the usage of additional support structures. Such…
Inspired by the seminal result that a graph and an associated rotation system uniquely determine the topology of a closed manifold, we propose a combinatorial method for reconstruction of surfaces from points. Our method constructs a…
The geometrical and electronic structure properties of $<100>$ and $<110>$ silicon nanowires in the absence of surface passivation are studied by means of density-functional calculations. As we have shown in a recent publication [R. Rurali…
Colloidal self-assembly -- the spontaneous organization of colloids into ordered structures -- has been considered key to produce next-generation materials. However, the present-day staggering variety of colloidal building blocks and the…
Computationally efficient and automated generation of convex hulls is desirable for high throughput materials discovery of thermodynamically stable multi-species crystal structures. A convex hull genetic algorithm is proposed that uses…
Efficient structural reanalysis for high-rank modification plays an important role in engineering computations which require repeated evaluations of structural responses, such as structural optimization and probabilistic analysis. To…
Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the $(2\times1)$ Pandey reconstruction in agreement with \emph{ab-initio} calculations and…
High-index surfaces of silicon with adsorbed gold can reconstruct to form highly ordered linear step arrays. These steps take the form of a narrow strip of graphitic silicon. In some cases - specifically, for Si(553)-Au and Si(557)-Au - a…
The modern very large-scale integration systems based on silicon semiconductor are facing the unprecedented challenges especially when transistor feature size lowers further, due to the excruciating tunneling effect and thermal management.…
Compared with conventional grating-based spectrometers, reconstructive spectrometers based on spectrally engineered filtering have the advantage of miniaturization because of the less demand for dispersive optics and free propagation space.…
We present a new simulation scheme which allows an efficient sampling of reconfigurable supramolecular structures made of polymeric constructs functionalized by reactive binding sites. The algorithm is based on the configurational bias…
In this paper, using the same geometrical approach than for the (2R3x2R3) R30{\deg} structure (H. Jamgotchian et al., 2015, Journal of Physics. Condensed Matter 27 395002), for the (R13xR13)R13.9{\deg} type II structure, we propose an…