Publications related to First-principles core structures of < c+a > edge and screw dislocations in Mg

Verification of the Fourier-enhanced 3D finite element Poisson solver of the gyrokinetic full-f code PICLS

Stephan Brunner, Laurent Villard, Alberto Bottino, Moahan Murugappan

We introduce and derive the Fourier -enhanced 3D electrostatic field solver of the gyrokinetic full -f PIC code PICLS. The solver makes use of a Fourier representation in one periodic direction of the domain to make the solving of the system easily paralle ...

Elsevier2024

Impact of beam-coupling impedance on the Schottky spectrum of bunched beam

Tatiana Pieloni, Nicolas Frank Mounet, Christophe Emmanuel R. Lannoy

The Schottky monitors of the Large Hadron Collider (LHC) can be used for non-invasive beam diagnostics to estimate various bunch characteristics, such as tune, chromaticity, bunch profile or synchrotron frequency distribution. However, collective effects, ...

Iop Publishing Ltd2024

Stability of the Faber-Krahn inequality for the short-time Fourier transform

Joao Pedro Gonçalves Ramos

We prove a sharp quantitative version of the Faber–Krahn inequality for the short-time Fourier transform (STFT). To do so, we consider a deficit which measures by how much the STFT of a function fails to be optimally concentrated on an arbitrary set of pos ...

Springer Heidelberg2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Experimental and ab initio derivation of interface stress in nanomultilayered coatings: Application to immiscible Cu/W system with variable in-plane stress

Claudia Cancellieri, Pandula Manura Liyanage, Giacomo Lorenzin

Interface stress is a fundamental descriptor for interphase boundaries and is defined in strict relation to the interface energy. In nanomultilayers with their intrinsically high interface density, the functional properties are dictated by the interface st ...

Elsevier2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Giulia Tagliabue, Fateme Kiani Shahvandi, Theodoros Tsoulos, Alan Richard Bowman

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Zenodo2024

Disentangling Thermal from Electronic Contributions in the Spectral Response of Photoexcited Perovskite Materials

Majed Chergui, Thomas Charles Henry Rossi, Lijie Wang, Malte Oppermann

Disentangling electronic and thermal effects in photoexcited perovskite materials is crucial for photovoltaic and optoelectronic applications but remains a challenge due to their intertwined nature in both the time and energy domains. In this study, we emp ...

Amer Chemical Soc2024

Adding Color to Mass Spectra of Biopolymers: Charge Determination Analysis (CHARDA) Assigns Charge State to Every Ion Peak

Yury Tsybin, Laure Menin, Anton Kozhinov, Natalia Gasilova, Konstantin Nagornov

Traditionally, mass spectrometry (MS) output is the ion abundance plotted versus the ionic mass-to-charge ratio m/z. While employing only commercially available equipment, Charge Determination Analysis (CHARDA) adds a third dimension to MS, estimating for ...

Amer Chemical Soc2024

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

A low-temperature prismatic slip instability in Mg understood using machine learning potentials

William Curtin, Xin Liu, Binglun Yin, Tao Liu

Prismatic slip in magnesium at temperatures T

PERGAMON-ELSEVIER SCIENCE LTD2023

The Claude Debussy Solo Piano Corpus

Martin Alois Rohrmeier, Johannes Hentschel, Gabriele Cecchetti, Ludovica Schaerf, Sabrina Laneve

This dataset originates from the DCML corpus initiative and contains musicological research data. For more information, please refer to its documentation page https://dcmlab.github.io/debussy_piano Please cite this dataset as Laneve, S., Schaerf ...

Zenodo2023

The diachronic development of Debussy’s musical style: a corpus study with Discrete Fourier Transform

Martin Alois Rohrmeier, Johannes Hentschel, Gabriele Cecchetti, Ludovica Schaerf, Sabrina Laneve

Claude Debussy’s personal style is typically characterised as a departure from earlier diatonic tonality, including a greater variety of pitch-class materials organised in fragmented yet coherent compositions. Exploiting the music-theoretical interpretabil ...

2023

Exploring the effectiveness of using internal CNC system signals for chatter detection in milling process

Dimitrios Kyritsis, Roberto Pérez, Xiaochen Zheng

Chatter is a harmful self-excited vibration that commonly occurs during milling processes. Data -driven chatter detection and prediction is critical to achieve high surface quality and process efficiency. Most existing chatter detection approaches are base ...

ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD2023

The convexity condition of density-functional theory

Edward Baxter Linscott

It has long been postulated that within density-functional theory (DFT), the total energy of a finite electronic system is convex with respect to electron count so that 2E(v)[N-0]

Aip Publishing2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

An optimal preconditioned FFT-accelerated finite element solver for homogenization

Till Junge, Ali Falsafi, Martin Ladecký

We generalize and provide a linear algebra-based perspective on a finite element (FE) ho-mogenization scheme, pioneered by Schneider et al. (2017)[1] and Leuschner and Fritzen (2018)[2]. The efficiency of the scheme is based on a preconditioned, well-scale ...

ELSEVIER SCIENCE INC2023

DFT plus U-type functional derived to explicitly address the flat plane condition

Edward Baxter Linscott

A DFT+U-type corrective functional is derived from first principles to enforce the flat plane condition on localized subspaces, thus dispensing with the need for an ad hoc derivation from the Hubbard model. Small, molecular test systems at the dissociated ...

AMER PHYSICAL SOC2023

Metal-insulator transition in composition-tuned nickel oxide films

Jean-Marc Triscone, Duncan Thomas Lindsay Alexander, Bernat Mundet

Thin films of the solid solution Nd1-xLaxNiO3 are grown in order to study the expected 0 K phase transitions at a specific composition. We experimentally map out the structural, electronic and magnetic properties as a function of x and a discontinuous, pos ...

IOP Publishing Ltd2023