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

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

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

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

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

Type-Preserving Compilation of Class-Based Languages

Guillaume André Fradji Martres

The Dependent Object Type (DOT) calculus was designed to put Scala on a sound basis, but while DOT relies on structural subtyping, Scala is a fundamentally class-based language. This impedance mismatch means that a proof of DOT soundness by itself is ...

EPFL2023

A recipe for cracking the quantum scaling limit with machine learned electron densities

Mario Geiger

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

IOP Publishing Ltd2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Giovanni Borghi, Ngoc Linh Nguyen, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

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

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

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

A case for DOT: Theoretical Foundations for Objects with Pattern Matching and GADT-Style Reasoning

Lionel Emile Vincent Parreaux, Aleksander Slawomir Boruch-Gruszecki, Yichen Xu

Many programming languages in the OO tradition now support pattern matching in some form. Historical examples include Scala and Ceylon, with the more recent additions of Java, Kotlin, TypeScript, and Flow. But pattern matching on generic class hierarchies ...

Assoc Computing Machinery2022

Type-Level Programming with Match Types

Martin Odersky, Olivier Eric Paul Blanvillain

Type-level programming is becoming more and more popular in the realm of functional programming. However, the combination of type-level programming and subtyping remains largely unexplored in practical programming languages. This paper presents match types ...

ASSOC COMPUTING MACHINERY2022

midiVERTO: A Web Application to Visualize Tonality in Real Time

Daniel Harasim, Fabian Claude Moss

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

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

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

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

Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses

Iurii Timrov

In Peierls-distorted materials, photoexcitation leads to a strongly coupled transient response between structural and electronic degrees of freedom, always measured independently of each other. Here we use transient reflectivity in the extreme ultraviolet ...

AMER PHYSICAL SOC2021

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Iurii Timrov

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, densit ...

2021

Transferable machine-learning models of complex materials: the case of GaAs

Giulio Imbalzano

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

EPFL2021

Trust as a Programming Primitive

Adrien Ghosn

Programming has changed; programming languages have not. Modern software embraced reusable software components, i.e., public libraries, and runs in the cloud, on machines that co-locate applications from various origins. This new programming paradigm leads ...

EPFL2021