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

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The influence of lattice misfit on screw and edge dislocation-controlled solid solution strengthening in Mo-Ti alloys

William Curtin, Carolina Baruffi, You Rao

Mo-Ti alloys form solid solutions over a wide range of compositions, with lattice misfit parameters increasing significantly with titanium content. This indicates a strong increase in the critical stress for edge dislocation motion. Here, we probe the tran ...

SPRINGERNATURE2023

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Giovanni Pizzi, Antimo Marrazzo, Junfeng Qiao

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

NATURE PORTFOLIO2023

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Kevin Rossi

Atomic simulations using machine learning interatomic potential (MLIP) have gained a lot of popularity owing to their accuracy in comparison to conventional empirical potentials. However, the transferability of MLIP to systems outside the training set pose ...

AMER PHYSICAL SOC2023

Robustness of Local Predictions in Atomistic Machine Learning Models

Michele Ceriotti, Federico Grasselli, Chiheb Ben Mahmoud, Sanggyu Chong

Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling large-scale ML-driven si ...

Amer Chemical Soc2023

Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials

Nicola Marzari, Luca Binci

The magnetic, noncollinear parametrization of Dudarev's DFT + U method is generalized to fully relativistic ultrasoft pseudopotentials. We present the definition of the DFT + U total energy functional and the calculation of forces and stresses in the case ...

Amer Physical Soc2023

Self-Interaction and Polarons in Density Functional Theory

Stefano Falletta

The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...

EPFL2023

A Statistical Framework to Investigate the Optimality of Signal-Reconstruction Methods

Michaël Unser, Pakshal Narendra Bohra, Pol del Aguila Pla

We present a statistical framework to benchmark the performance of reconstruction algorithms for linear inverse problems, in particular, neural-network-based methods that require large quantities of training data. We generate synthetic signals as realizati ...

2023

The role of Zn in C-S-H atomic structure, nucleation and growth

Anna Morales Melgares

The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...

EPFL2023

midiVERTO: A Web Application to Visualize Tonality in Real Time

Fabian Claude Moss, Daniel Harasim

This paper presents a web application for visualizing the tonality of a piece of music-the organization of its chords and scales-at a high level of abstraction and with coordinated playback. The application applies the discrete Fourier transform to the pit ...

SPRINGER INTERNATIONAL PUBLISHING AG2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Veronika Juraskova, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

pyFFS: A Python Library for Fast Fourier Series Computation and Interpolation with GPU Acceleration

Martin Vetterli, Paul Hurley, Matthieu Martin Jean-André Simeoni, Eric Bezzam, Sepand Kashani

Fourier transforms are an often necessary component in many computational tasks, and can be computed efficiently through the fast Fourier transform (FFT) algorithm. However, many applications involve an underlying continuous signal, and a more natural choi ...

SIAM2022

LHC Schottky Spectrum from Macro-Particle Simulations

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

We introduce a method for building Schottky spectra from macro-particle simulations performed with the PyHEADTAIL code, applied to LHC beam conditions. In this case, the use of a standard Fast Fourier Transform (FFT) algorithm to recover the spectral conte ...

JACoW Publishing2022