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

Orbital and valley state spectra of a few-electron silicon quantum dot

Understanding interactions between orbital and valley quantum states in silicon nanodevices is crucial in assessing the prospects of spin-based qubits. We study the energy spectra of a few-electron silicon metal-oxide-semiconductor quantum dot using dynamic charge sensing and pulsed-voltage spectroscopy. The occupancy of the quantum dot is probed down to the single-electron level using a nearby single-electron transistor as a charge sensor. The energy of the first orbital excited state is found to decrease rapidly as the electron occupancy increases from N=1 to 4. By monitoring the sequential spin filling of the dot we extract a valley splitting of ~230 {\mu}eV, irrespective of electron number. This indicates that favorable conditions for qubit operation are in place in the few-electron regime.Comment: 4 figure

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

Feasibility experiments on time-resolved fluorosensing applied to oil slicks

The introduction of time resolved observations can provide a very penetrating tool in the practice of laser fluorosensing. The investigations have demonstrated a relevance of multispectral, time resolved analysis for oil fingerprinting. By comparative studies on a variety of crude oils and their most significant fractions, it was found that the process of time decay in a composite oil is characterized by a few steps, which are associated with specific components in the medium light range. The average decay times of these pure fractions are markedly differentiated as to absolute values and spectral spread; as a consequence, the corresponding parameters in the resultant crude are quite sensitive to the particular mixture of these components. Measurements of the time response give then a finer discrimination between oil classes, depending on the relative content of certain fractions. Experiments were pursued with an improved fluorosensor facility, in order to test the application of time resolved fluorosensing to remote samples on water

Concepts of microdosimetry

This is the first part of an investigation of microdosimetric concepts relevant to numerical calculations. The definitions of the microdosimetric quantities are reviewed and formalized, and some additional conventions are adopted. The common interpretation of the quantities in terms of energy imparted to spherical sites is contrasted with their interpretation as the result of a diffusion process applied to the initial spatial pattern of energy transfers in the irradiated medium

D meson nuclear modification factors in Pb-Pb collisions at {\surd}sNN = 2.76 TeV, measured with the ALICE detector

The ALICE experiment has measured the D meson production in pp and Pb-Pb collisions at the LHC at {\surd}s = 7 and 2.76 TeV and {\surd}sNN = 2.76 TeV respectively, via the exclusive reconstruction of hadronic decay channels. The analyses of the D0{\to}K-pi+ and D+{\to}K-pi+pi+ channels will be described and the preliminary results for the D0 and D+ nuclear modification factor will be presented.Comment: Proceedings of Quark Matter 2011 conference. 4 pages, 4 figures. The slides of the talk can be found at the link: http://indico.cern.ch/materialDisplay.py?contribId=591&sessionId=53&materialId=slides&confId=3024