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

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

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

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

Ksenia Briling

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

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

WILD SOLUTIONS TO SCALAR EULER-LAGRANGE EQUATIONS

Carl Johan Peter Johansson

. We study very weak solutions to scalar Euler-Lagrange equations associated with quadratic convex functionals. We investigate whether W1,1 solutions are necessarily W 1,2 Nash and Schauder applicable. We answer this question positively for a suitable clas ...

Amer Mathematical Soc2024

Search for new Higgs bosons via same-sign top quark pair production in association with a jet in proton-proton collisions at √s=13 TeV

Matthias Finger, Konstantin Androsov, Jan Steggemann, Qian Wang, Anna Mascellani, Yiming Li, Varun Sharma, Xin Chen, Rakesh Chawla, Matteo Galli

A search is presented for new Higgs bosons in proton-proton (pp) collision events in which a same-sign top quark pair is produced in association with a jet, via the pp -> tH/ A -> tt (c) over bar and pp -> tH/ A -> tt

Elsevier2024

Measurement of the τ lepton polarization in Z boson decays in proton-proton collisions at √s=13 TeV

Matthias Finger, Konstantin Androsov, Jan Steggemann, Qian Wang, Anna Mascellani, Yiming Li, Varun Sharma, Xin Chen, Rakesh Chawla, Matteo Galli

The polarization of tau leptons is measured using leptonic and hadronic tau lepton decays in Z -> tau(+)tau(-) events in proton-proton collisions at root s = 13 TeV recorded by CMS at the CERN LHC with an integrated luminosity of 36.3 fb(-1). The measured ...

Springer Nature2024

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

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