Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions

The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new ab initio method that employs atomic orbital (AO) wavefunctions to compute the electron-phonon (e-ph) interactions in materials and interpolate the e-ph coupling matrix elements to fine Brillouin zone grids. We detail the numerical implementation of such AO-based e-ph calculations, and benchmark them against direct density functional theory calculations and Wannier function (WF) interpolation. The key advantages of AOs over WFs for e-ph calculations are outlined. Since AOs are fixed basis functions associated with the atoms, they circumvent the need to generate a material-specific localized basis set with a trial-and-error approach, as is needed in WFs. Therefore, AOs are ideal to compute e-ph interactions in chemically and structurally complex materials for which WFs are challenging to generate, and are also promising for high-throughput materials discovery. While our results focus on AOs, the formalism we present generalizes e-ph calculations to arbitrary localized basis sets, with WFs recovered as a special case

PASSATA - Object oriented numerical simulation software for adaptive optics

We present the last version of the PyrAmid Simulator Software for Adaptive opTics Arcetri (PASSATA), an IDL and CUDA based object oriented software developed in the Adaptive Optics group of the Arcetri observatory for Monte-Carlo end-to-end adaptive optics simulations. The original aim of this software was to evaluate the performance of a single conjugate adaptive optics system for ground based telescope with a pyramid wavefront sensor. After some years of development, the current version of PASSATA is able to simulate several adaptive optics systems: single conjugate, multi conjugate and ground layer, with Shack Hartmann and Pyramid wavefront sensors. It can simulate from 8m to 40m class telescopes, with diffraction limited and resolved sources at finite or infinite distance from the pupil. The main advantages of this software are the versatility given by the object oriented approach and the speed given by the CUDA implementation of the most computational demanding routines. We describe the software with its last developments and present some examples of application.Comment: 9 pages, 2 figures, 3 tables. SPIE conference Astronomical Telescopes and Instrumentation, 26 June - 01 July 2016, Edinburgh, Scotland, United Kingdo

Infinite impulse response modal filtering in visible adaptive optics

Diffraction limited resolution adaptive optics (AO) correction in visible wavelengths requires a high performance control. In this paper we investigate infinite impulse response filters that optimize the wavefront correction: we tested these algorithms through full numerical simulations of a single-conjugate AO system comprising an adaptive secondary mirror with 1127 actuators and a pyramid wavefront sensor (WFS). The actual practicability of the algorithms depends on both robustness and knowledge of the real system: errors in the system model may even worsen the performance. In particular we checked the robustness of the algorithms in different conditions, proving that the proposed method can reject both disturbance and calibration errors

Charge Transport in Organic Molecular Semiconductors from First Principles: The Band-Like Hole Mobility in Naphthalene Crystal

Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only moderately accurate. We compute from first principles the electron-phonon scattering and the phonon-limited hole mobility of naphthalene crystal in the framework of ab initio band theory. Our calculations combine GW electronic bandstructures, ab initio electron-phonon scattering, and the Boltzmann transport equation. The calculated hole mobility is in very good agreement with experiment between 100$-$300 K, and we can predict its temperature dependence with high accuracy. We show that scattering between inter-molecular phonons and holes regulates the mobility, though intra-molecular phonons possess the strongest coupling with holes. We revisit the common belief that only rigid molecular motions affect carrier dynamics in organic molecular crystals. Our work provides a quantitative and rigorous framework to compute charge transport in organic crystals, and is a first step toward reconciling band theory and carrier hopping computational methods.Comment: 7 pages, 4 figures, Accepted by Phys. Rev.

Joint Image and 3D Shape Part Representation in Large Collections for Object Blending

We propose a new approach to perform object shape retrieval from images, it can handle the shape of the part of the object and combine parts from different sources to find a different 3D shape. Our method creates a common representation for images and 3D models that enables mixing elements from both kinds of inputs. Our approach automatically extracts the desired part and its 3D shape from each source without the need of annotations. There are many applications to combining parts from images and 3D models, for example, performing smart online catalogue searches by selecting the parts that we are looking for from images or 3D models and retrieve a 3D shape that has the desired arrangement of parts. Our approach is capable of obtaining the shape of the parts of an object from an image in the wild, independently of the pose of the object and without the need of annotations of any kind

Leydig Cell Tumour and Mature Ovarian Teratoma: Rare Androgen-Secreting Ovarian Tumours in Postmenopausal Women

Androgen-secreting ovarian tumours are extremely rare accounting for <5% of all ovarian neoplasms. They are more frequent in postmenopausal women and should be suspected in the case of a rapid onset of androgenic symptoms. We report 4 cases of postmenopausal women who presented with signs of virilisation. All patients revealed increased serum levels of testosterone, normal dehydroepiandrosterone-sulfate and negative pelvic ultrasound for adnexal masses. An androgen-secreting ovarian tumour was suspected and all of them were submitted to bilateral oophorectomy. Histology confirmed the diagnosis of Leydig cell tumours in 3 patients and mature teratoma in 1. A successful response to surgery, which includes a decline in serum androgen levels and signs of hyperandrogenism, was observed in our patients. This case series demonstrates that androgen-secreting ovarian neoplasms may not be detectable by imaging studies, but should be considered in the differential diagnosis of all postmenopausal women with signs of hyperandrogenism.info:eu-repo/semantics/publishedVersio