Related papers: Evolutionary Method for Predicting Surface Reconst…
Polar perovskite oxide surfaces are subject to structural reconstruction as a possible stabilisation mechanisms, which changes the surface structure and hence the surface chemistry. To investigate this effect, we study the oxygen evolution…
The process of design and discovery of new materials can be significantly expedited and simplified if we can learn effectively from available data. Deep learning (DL) approaches have recently received a lot of interest for their ability to…
First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…
Optical molecular tomographic imaging is to reconstruct the concentration distribution of photon-molecular probes in a small animal from measured photon fluence rates. The localization and quantification of molecular probes is related to…
The evolution of colour vision is captivating, as it reveals the adaptive strategies of extinct species while simultaneously inspiring innovations in modern imaging technology. In this study, we present a simplified model of visual…
We employ genetic algorithms (GA), which allow for an unbiased search for the global minimum of energy landscapes, to identify the ordered equilibrium configurations formed by binary dipolar systems confined on a plane. A large variety of…
Atomically resolved scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS) are used to gain atomic-scale insights into the heteroepitaxy of lanthanum-strontium manganite (LSMO, La$_{1-x}$Sr$_x$MnO$_{3-{\delta}}$, $x$…
This paper presents an evolutionary algorithm with a new goal-sequence domination scheme for better decision support in multi-objective optimization. The approach allows the inclusion of advanced hard/soft priority and constraint…
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…
Controlling the surface structure on the atomic scale is a major difficulty for most transition metal oxides; this is especially true for the ternary perovskites. The influence of surface stoichiometry on the atomic structure of the…
The determination of the most stable structures of metal clusters supported at solid surfaces by computer simulations represents a formidable challenge due to the complexity of the potential-energy surface. Here we combine a…
We use a Convolutional Recurrent Neural Network approach to learn morphological evolution driven by surface diffusion. To this aim we first produce a training set using phase field simulations. Intentionally, we insert in such a set only…
We introduce the optimized dynamic mode decomposition algorithm for constructing an adaptive and computationally efficient reduced order model and forecasting tool for global atmospheric chemistry dynamics. By exploiting a low-dimensional…
Three-dimensional restoration of complex structural models has become a recognized validation method. Bringing a sedimentary structural model back in time to various deposition stages may also help understand the geological history of a…
The correlations between the sequence of monomers in a polymer and its three-dimensional structure is a grand challenge in polymer science and biology. The properties and functions of macromolecules depend on their 3D shape that has…
The design of nano-antennas is so far mainly inspired by radio-frequency technology. However, material properties and experimental settings need to be reconsidered at optical frequencies, which entails the need for alternative optimal…
Many consequential real-world systems, like wind fields and ocean currents, are dynamic and hard to model. Learning their governing dynamics remains a central challenge in scientific machine learning. Dynamic Mode Decomposition (DMD)…
The structure of the Fe3O4(110)-(1x3) surface was studied with scanning tunneling microscopy (STM), low-energy electron diffraction (LEED), and reflection high energy electron diffraction (RHEED). The so-called one-dimensional…
The jet Trimming procedure has been demonstrated to greatly improve event reconstruction in hadron collisions, by mitigating contamination due initial state radiation, multiple interactions, and event pileup. Meanwhile, Qjets -- a…
Potential features in the primordial power spectrum have been searched for in galaxy surveys in recent years since these features can assist in understanding the nature of inflation. The null detection to date suggests that any such…