Related papers: Model reconstructions for the Si(337) orientation
We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12$\times$1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure…
This paper proposes a novel neural-network-based adaptive hybrid-reflectance three-dimensional (3-D) surface reconstruction model. The neural network combines the diffuse and specular components into a hybrid model. The proposed model…
The atomic structure of the most stable reconstructed surface of cuprous oxide (Cu$_{2}$O)(111) surface has been a longstanding topic of debate. In this study, we develop on-the-fly machine-learned force fields (MLFFs) to systematically…
Recent photoemission experiments on the Si(553)-Au reconstruction show a one-dimensional band with a peculiar ~1/4 filling. This band could provide an opportunity for observing large spin-charge separation if electron-electron interactions…
This dissertation is devoted to provide advanced nonconvex nonsmooth variational models of (Magnetic Resonance Image) MRI reconstruction, efficient learnable image reconstruction algorithms and parameter training algorithms that improve the…
We study the problem of reconstructing a signal from its projection on a subspace. The proposed signal reconstruction algorithms utilize a guiding subspace that represents desired properties of reconstructed signals. We show that optimal…
We present a computational framework for efficient optimization-based "inverse design" of large-area "metasurfaces" (subwavelength-patterned surfaces) for applications such as multi-wavelength and multi-angle optimizations, and…
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…
This paper investigates the shape reconstructions of sub-wavelength objects from near-field measurements in transverse electromagnetic scattering. This geometric inverse problem is notoriously ill-posed and challenging. We develop a novel…
Breakthroughs in aerodynamic optimization have made it possible to develop efficient modes of transport with lesser exploitation of valuable resources. This makes it crucial for technical professionals such as engineers and scientists to…
In this paper, we propose a shape optimization pipeline for propeller blades, applied to naval applications. The geometrical features of a blade are exploited to parametrize it, allowing to obtain deformed blades by perturbating their…
Concave-shaped 4H-SiC {0001} surfaces have been prepared and reconstructed in pure liquid silicon for investigating the structure and morphology evolution of the SiC surface as a function of both azimuthal and off-axis angles. Different…
Surfaces of rutile-like RuO2, especially the most stable (110) surface, are important for catalysis, sensing and charge storage applications. Structure, chemical composition, and properties of the surface depend on external conditions.…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
The surface structure of the SrTiO$_3$(110) polar surface is studied by scanning tunneling microscopy and X-ray photoelectron spectroscopy. Monophased reconstructions in (5$\times$1), (4$\times$1), (2$\times$8), and (6$\times$8) are…
We consider accelerated versions of the operator Sinkhorn iteration (OSI) for solving scaling problems for completely positive maps. Based on the interpretation of OSI as alternating fixed point iteration, it has been recently proposed to…
This paper concerns models and convergence principles for dealing with stochasticity in a wide range of algorithms arising in nonlinear analysis and optimization in Hilbert spaces. It proposes a flexible geometric framework within which…
When a material surface is functionalized so as to acquire some type of order, functionalization of which soft condensed matter systems have recently provided many interesting examples, the modeller faces an alternative. Either the order is…
Grain growth in nanocrystalline Al was studied by means of molecular dynamics simulations. The novelty of this study results from the utilization of an algorithm to resolve per-grain kinetics and orientation change from molecular dynamics…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…