Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals

Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very costly, especially when dealing with response properties of materials to e.g. electric fields, which require a good description of the perturbed electronic density. In this work, we use Gaussian process regression (GPR) to predict the static polarizability and dielectric susceptibility of molecules and molecular crystals. We combine this framework with ab initio molecular dynamics to predict their anharmonic vibrational Raman spectra. We stress the importance of data representation, symmetry, and locality, by comparing the performance of different flavors of GPR. In particular, we show the advantages of using a recently developed symmetry-adapted version of GPR. As an examplary application, we choose Paracetamol as an isolated molecule and in different crystal forms. We obtain accurate vibrational Raman spectra in all cases with fewer than 1000 training points, and obtain improvements when using a GPR trained on the molecular monomer as a baseline for the crystal GPR models. Finally, we show that our methodology is transferable across polymorphic forms: we can train the model on data for one structure, and still be able to accurately predict the spectrum for a second polymorph. This procedure provides an independent route to access electronic structure properties when performing force-evaluations on empirical force-fields or machine-learned potential energy surfaces

Boundary fluxes for non-local diffusion

We study a nonlocal diffusion operator in a bounded smooth domain prescribing the flux through the boundary. This problem may be seen as a generalization of the usual Neumann problem for the heat equation. First, we prove existence, uniqueness and a comparison principle. Next, we study the behavior of solutions for some prescribed boundary data including blowing up ones. Finally, we look at a nonlinear flux boundary condition

Explicit mixed strain–displacement finite elements for compressible and quasi-incompressible elasticity and plasticity

The final publication is available at Springer via http://dx.doi.org/ 10.1007/s00466-016-1305-zThis paper presents an explicit mixed finite element formulation to address compressible and quasi-incompressible problems in elasticity and plasticity. This implies that the numerical solution only involves diagonal systems of equations. The formulation uses independent and equal interpolation of displacements and strains, stabilized by variational subscales. A displacement sub-scale is introduced in order to stabilize the mean-stress field. Compared to the standard irreducible formulation, the proposed mixed formulation yields improved strain and stress fields. The paper investigates the effect of this enhancement on the accuracy in problems involving strain softening and localization leading to failure, using low order finite elements with linear continuous strain and displacement fields (P1P1 triangles in 2D and tetrahedra in 3D) in conjunction with associative frictional Mohr–Coulomb and Drucker–Prager plastic models. The performance of the strain/displacement formulation under compressible and nearly incompressible deformation patterns is assessed and compared to analytical solutions for plane stress and plane strain situations. Benchmark numerical examples show the capacity of the mixed formulation to predict correctly failure mechanisms with localized patterns of strain, virtually free from any dependence of the mesh directional bias. No auxiliary crack tracking technique is necessary.Peer ReviewedPostprint (author's final draft

Stabilized mixed explicit finite element formulation for compressible and nearly-incompressible solids

El presente estudio presenta una formulación mixta de elementos finitos capaz de abordar problemas quasiincompresibles en forma explícita. Esta formulación se aplica a elementos con interpolaciones independientes e iguales de desplazamientos y deformaciones, estabilizadas mediante subescalas variacionales (VMS). Como continuación del estudio presentado en la referencia [23] , en la que se introdujo la subescala de las deformaciones, en este trabajo se incluyen los efectos de la sub-escala de los desplazamientos, con el fin de estabilizar el campo de las presiones. La formulación evita la condición de Ladyzhenskaya-Babuska-Brezzi (LBB) y sólo requiere la resolución de un sistema diagonal de ecuaciones. En este artículo se tratan también los principales aspectos de implementación. Finalmente, ejemplos de validación numérica muestran el comportamiento de estos elementos en comparación con la formulación irreducible.This study presents a mixed finite element formulation able to address nearly-incompressible problems explicitly. This formulation is applied to elements with independent and equal interpolation of displacements and strains, stabilized by variational subscales (VMS). As a continuation of the study presented in reference [23], in which the strains sub-scale was introduced, in this work the effects of sub-scale displacements are included, in order to stabilize the pressure field. The formulation avoids the Ladyzhenskaya-Babuska-Brezzi (LBB) condition and only requires the solution of a diagonal system of equations. The main aspects of implementation are also discussed. Finally, numerical examples validate the behaviour of these elements compared with the irreductible formulation.Peer ReviewedPostprint (published version

Getting to know Pepper : Effects of people’s awareness of a robot’s capabilities on their trust in the robot

© 2018 Association for Computing MachineryThis work investigates how human awareness about a social robot’s capabilities is related to trusting this robot to handle different tasks. We present a user study that relates knowledge on different quality levels to participant’s ratings of trust. Secondary school pupils were asked to rate their trust in the robot after three types of exposures: a video demonstration, a live interaction, and a programming task. The study revealed that the pupils’ trust is positively affected across different domains after each session, indicating that human users trust a robot more the more awareness about the robot they have

An optimal mass transport approach for limits of eigenvalue problems for the fractional pp-Laplacian

We find interpretation using optimal mass transport theory for eigenvalue problems obtained as limits of the eigenvalue problems for the fractional $p-$Laplacian operators as $p\to +\infty$. We deal both with Dirichlet and Neumann boundary conditions.Comment: 20 page

How to master the host immune system? Leishmania parasites have the solutions!

Infection by protozoan parasites of the genus Leishmania results in the development of leishmaniasis, an increasingly prevalent group of diseases affecting over 12 million people worldwide. Leishmaniasis can have very different outcomes ranging from cutaneous lesions, mucosal lesions to visceralization depending on the species of the infecting parasite and on the immune response developed by the host. As an obligate intracellular parasite, residing within macrophages, Leishmania evolved in strict contact with the host immune system, developing different mechanisms to evade or modulate the immune response. Various types of immune responses are observed during different Leishmania spp. infections, resulting in parasite clearance but also contributing to the pathogenesis, thus increasing the complexity of the course of the disease. Interestingly, depending on the type of leishmaniasis developed, opposite treatment strategies, which either boost or inhibit the inflammatory response, have shown efficacy. In this review, we summarize the contribution of different immune cell types to the development of the anti-leishmanial immune response and the parasite strategies to evade and modulate host immunity. Further, we discuss the involvement of co-infecting pathogens in the determination of the outcome of leishmaniasis and on the effectiveness of treatment and the implication of the immune response for treatment and vaccine development

Electric field sensing with a scanning fiber-coupled quantum dot

We demonstrate the application of a fiber-coupled quantum-dot-in-a-tip as a probe for scanning electric field microscopy. We map the out-of-plane component of the electric field induced by a pair of electrodes by measurement of the quantum-confined Stark effect induced on a quantum dot spectral line. Our results are in agreement with finite element simulations of the experiment. Furthermore, we present results from analytic calculations and simulations which are relevant to any electric field sensor embedded in a dielectric tip. In particular, we highlight the impact of the tip geometry on both the resolution and sensitivity.Comment: 10 pages, 4 figure