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

Related publications (29)

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

Laurent Villard, Stephan Brunner, Moahan Murugappan, Alberto Bottino

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, Nicola Colonna, Edward Baxter Linscott, Giovanni Borghi, Ngoc Linh Nguyen, Riccardo De Gennaro, 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, Sabrina Laneve, Ludovica Schaerf

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, Sabrina Laneve, Ludovica Schaerf

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, Xiaochen Zheng, Roberto Pérez

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