Publications related to Accurate DFT descriptions for weak interactions of molecules containing sulfur

Automated all-functionals infrared and Raman spectra

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

Bootstrapping amplitudes of scalar particles

Jan Krzysztof Marucha

Quantum Field Theories are a central object of interest of modern physics, describing fundamental interactions of matter. However, current methods give limited insight into strongly coupling theories. S-matrix bootstrap program, described in this thesis, a ...

EPFL2024

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

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Alfredo Pasquarello, Stefano Falletta

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

Aip Publishing2024

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

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

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

Many-body physics with strongly interacting fermions coupled to light

Victor Youri Helson

This thesis reports on the realization of the first experiments conducted with superfluid, strongly interacting Fermi gases of 6Li coupled to the light field of an optical cavity. In the scope of existing ultracold atomic platforms, this is the first time ...

EPFL2023

Search for new physics in multijet events with at least one photon and large missing transverse momentum in proton-proton collisions at 13 TeV

Rakesh Chawla, Andrea Rizzi, Matthias Finger, Federica Legger, Matteo Galli, Sun Hee Kim, João Miguel das Neves Duarte, Tagir Aushev, Hua Zhang, Alexis Kalogeropoulos, Yixing Chen, Tian Cheng, Ioannis Papadopoulos, Gabriele Grosso, Valérie Scheurer, Meng Xiao, Qian Wang, Michele Bianco, Varun Sharma, Joao Varela, Sourav Sen, Ashish Sharma, Seungkyu Ha, David Vannerom, Csaba Hajdu, Sanjeev Kumar, Sebastiana Gianì, Kun Shi, Abhisek Datta, Siyuan Wang, Anton Petrov, Jian Wang, Yi Zhang, Muhammad Ansar Iqbal, Yong Yang, Xin Sun, Muhammad Ahmad, Donghyun Kim, Matthias Wolf, Anna Mascellani, Paolo Ronchese, , , , , , , , , , , , , , , , , , , , ,

Density-wave ordering in a unitary Fermi gas with photon-mediated interactions

Jean-Philippe Brantut, Victor Youri Helson, Kevin Etienne Robert Roux, Hideki Konishi, Timo Zwettler, Elvia Colella

A density wave (DW) is a fundamental type of long-range order in quantum matter tied to self-organization into a crystalline structure. The interplay of DW order with superfluidity can lead to complex scenarios that pose a great challenge to theoretical an ...

NATURE PORTFOLIO2023

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

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

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

Giovanni Pizzi, Antimo Marrazzo, Miki Bonacci, Junfeng Qiao, Andrea Ferretti

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

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

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

Correlation properties of a one-dimensional repulsive Bose gas at finite temperature

Riccardo Rota

We present a comprehensive study shedding light on how thermal fluctuations affect correlations in a Bose gas with contact repulsive interactions in one spatial dimension. The pair correlation function, the static structure factor, and the one-body density ...

IOP Publishing Ltd2023

Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets

Iurii Timrov

Recent neutron-diffraction experiments in honeycomb CrI3 quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence of this gap has been attributed to strong in-plane Dzyaloshinskii-Moriya or Kita ...

2023

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

Learning Physics-Consistent Particle Interactions

David Simon Kammer, Zhichao Han, Olga Fink

Interacting particle systems play a key role in science and engineering. Access to the governing particle interaction law is fundamental for a complete understanding of such systems. However, the inherent system complexity keeps the particle interaction hi ...

Oxford University Press2023

Grand canonical Brownian dynamics simulations of adsorption and self-assembly of SAS-6 rings on a surface

Pierre Gönczy, Niccolo Banterle

The Spindle Assembly Abnormal Protein 6 (SAS-6) forms dimers, which then self-assemble into rings that are critical for the nine-fold symmetry of the centriole organelle. It has recently been shown experimentally that the self-assembly of SAS-6 rings is st ...

AIP Publishing2023