1,189 research outputs found
Interacting Electrons, Spin Statistics, and Information Theory
We consider a nearly (or quasi) uniform gas of interacting electrons for which spin statistics play a crucial role. A previously developed procedure, based on the extension of the Levy–Lieb constrained search principle and Monte Carlo sampling of electron configurations in space, allows us to approximate the form of the kinetic-energy functional. For a spinless electron gas, this procedure led to a correlation term, which had the form of the Shannon entropy, but the resulting kinetic-energy functional does not satisfy the Lieb–Thirring inequality, which is rigorous and one of the most general relations regarding the kinetic energy. In this paper, we show that when the fermionic character of the electrons is included via a statistical spin approach, our procedure leads to correlation terms, which also have the form of the Shannon entropy and the resulting kinetic-energy functional does satisfy the Lieb–Thirring inequality. In this way we further strengthen the connection between Shannon entropy and electron correlation and, more generally, between information theory and quantum mechanics
Insightful classification of crystal structures using deep learning
Computational methods that automatically extract knowledge from data are
critical for enabling data-driven materials science. A reliable identification
of lattice symmetry is a crucial first step for materials characterization and
analytics. Current methods require a user-specified threshold, and are unable
to detect average symmetries for defective structures. Here, we propose a
machine-learning-based approach to automatically classify structures by crystal
symmetry. First, we represent crystals by calculating a diffraction image, then
construct a deep-learning neural-network model for classification. Our approach
is able to correctly classify a dataset comprising more than 100 000 simulated
crystal structures, including heavily defective ones. The internal operations
of the neural network are unraveled through attentive response maps,
demonstrating that it uses the same landmarks a materials scientist would use,
although never explicitly instructed to do so. Our study paves the way for
crystal-structure recognition of - possibly noisy and incomplete -
three-dimensional structural data in big-data materials science.Comment: Nature Communications, in press (2018
Identifying Outstanding Transition‑Metal‑Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery
In order to estimate the reactivity of a large number of potentially complex heterogeneous catalysts while searching for novel and more efficient materials, physical as well as data-centric models have been developed for a faster evaluation of adsorption energies compared to first-principles calculations. However, global models designed to describe as many materials as possible might overlook the very few compounds that have the appropriate adsorption properties to be suitable for a given catalytic process. Here, the subgroup-discovery (SGD) local artificial-intelligence approach is used to identify the key descriptive parameters and constrains on their values, the so-called SG rules, which particularly describe transition-metal surfaces with outstanding adsorption properties for the oxygen reduction and evolution reactions. We start from a data set of 95 oxygen adsorption energy values evaluated by density-functional-theory calculations for several monometallic surfaces along with 16 atomic, bulk and surface properties as candidate descriptive parameters. From this data set, SGD identifies constraints on the most relevant parameters describing materials and adsorption sites that (i) result in O adsorption energies within the Sabatier-optimal range required for the oxygen reduction reaction and (ii) present the largest deviations from the linear scaling relations between O and OH adsorption energies, which limit the performance in the oxygen evolution reaction. The SG rules not only reflect the local underlying physicochemical phenomena that result in the desired adsorption properties but also guide the challenging design of alloy catalysts
Interpretability of machine-learning models in physical sciences
In machine learning (ML), it is in general challenging to provide a detailed explanation on how a trained model arrives at its prediction. Thus, usually we are left with a black-box, which from a scientific standpoint is not satisfactory. Even though numerous methods have been recently proposed to interpret ML models, somewhat surprisingly, interpretability in ML is far from being a consensual concept, with diverse and sometimes contrasting motivations for it. Reasonable candidate properties of interpretable models could be model transparency (i.e. how does the model work?) and post hoc explanations (i.e., what else can the model tell me?). Here, I review the current debate on ML interpretability and identify key challenges that are specific to ML applied to materials science
Trends in Atomistic Simulation Software Usage [Articlev1.0]
Driven by the unprecedented computational power available to scientific research, the use of computers in solid-state physics, chemistry and materials science has been on a continuous rise. This review focuses on the software used for the simulation of matter at the atomic scale. We provide a comprehensive overview of major codes in the field, and analyze how citations to these codes in the academic literature have evolved since 2010. An interactive version of the underlying data set is available at https://atomistic.software
Bimagnon studies in cuprates with Resonant Inelastic X-ray Scattering at the O K edge. II - The doping effect in La2-xSrxCuO4
We present RIXS data at O K edge from La2-xSrxCuO4 vs. doping between x=0.10
and x=0.22 with attention to the magnetic excitations in the Mid-Infrared
region. The sampling done by RIXS is the same as in the undoped cuprates
provided the excitation is at the first pre-peak induced by doping. Note that
this excitation energy is about 1.5 eV lower than that needed to see bimagnons
in the parent compound. This approach allows the study of the upper region of
the bimagnon continuum around 450 meV within about one third of the Brilluoin
Zone around \Gamma. The results show the presence of damped bimagnons and of
higher even order spin excitations with almost constant spectral weight at all
the dopings explored here. The implications on high Tc studies are briefly
addressed
Theory and hierarchical calculations of the structure and energetics of [0001] tilt grain boundaries in graphene
Inelastic X-ray scattering from valence electrons near absorption edges of FeTe and TiSe
We study resonant inelastic x-ray scattering (RIXS) peaks corresponding to
low energy particle-hole excited states of metallic FeTe and semi-metallic
TiSe for photon incident energy tuned near the absorption edge of
Fe and Ti respectively. We show that the cross section amplitudes are well
described within a renormalization group theory where the effect of the core
electrons is captured by effective dielectric functions expressed in terms of
the the atomic scattering parameters of Fe and Ti. This method can be
used to extract the dynamical structure factor from experimental RIXS spectra
in metallic systems.Comment: 6 pages, 4 figure
- …