相关论文: Structure of Si(114) determined by global optimiza…
Self-assembled arrays of atomic chains on Si(111) represent a fascinating family of nanostructures with quasi-one-dimensional electronic properties. These surface reconstructions are stabilized by a variety of adsorbates ranging from alkali…
The MBE grown Si$_{1-x}$Ge$_x$ islands on reconstructed high index surfaces, such as, Si(5 5 12), Si(5 5 7) and Si(5 5 3) show a universality in the shape evaluation and the growth exponent parameters, \emph{irrespective} of the substrate…
Controlled formation of porous silicon has been of primary importance for numerous landmark applications such as light emitting sources, sensors, actuators, drug delivery systems, and energy storage applications. Frequently explored methods…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
We analyze the problem of global reconstruction of functions as accurately as possible, based on partial information in the form of a truncated power series at some point, and additional analyticity properties. This situation occurs…
A methodology is proposed for finding structures that are, optically speaking, locally optimal : a physical analysis of much simpler structures is used to constrain the optimization process. The obtained designs are based on a flat…
We present a specially designed evolutionary algorithm for the prediction of surface reconstructions. This new technique allows one to automatically explore all the low-energy configurations with variable surface atoms and variable surface…
Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial…
Four-point measurements using a multi-tip scanning tunneling microscope (STM) are carried out in order to determine surface and step conductivities on Si(111) surfaces. In a first step, distance-dependent four-point measurements in the…
Understanding the structural origins of the properties of amorphous materials remains one of the most important challenges in structural science. In this study we demonstrate that local 'structural simplicity', embodied by the degree to…
In this work, we investigate how exploiting symmetry when creating and modifying structural models may speed up global atomistic structure optimization. We propose a search strategy in which models start from high symmetry configurations…
We determined the structures of silicon clusters in the 11-14 atom size range using the tight-binding molecular dynamics method. These calculations reveal that \Si{11} is an icosahedron with one missing cap, \Si{12} is a complete…
In this paper, we present a new module to predict the potential surface reconstruction configurations of given surface structures in the framework of our machine learning and graph theory assisted universal structure searcher (MAGUS). In…
Silicon nanostructuring imparts unique material properties including antireflectivity, antifogging, anti-icing, self-cleaning, and/or antimicrobial activity. To tune these properties however, a good control over features size and shape is…
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…
We present a universal method for the large-scale prediction of the atomic structure of clusters. Our algorithm performs the joint evolutionary search for all clusters in a given area of the compositional space and takes advantage of…
This paper presents a fast method for global search of atomic structures at ab initio level. The structures global optimization (SGO) engine consists of a high-efficiency differential evolution algorithm, accelerated local relaxation…
Structured illumination microscopy (SIM) is a very important super-resolution microscopy technique, which provides high speed super-resolution with about two-fold spatial resolution enhancement. Several attempts aimed at improving the…
We propose an algorithm for optimizations in which the gradients contain stochastic noise. This arises, for example, in structural optimizations when computations of forces and stresses rely on methods involving Monte Carlo sampling, such…
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…