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Accurate DFT descriptions for weak interactions of molecules containing sulfur

Publications associées (32)

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

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

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Tommaso Chiarotti

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

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

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

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

Multivalent Pattern Recognition Through Engineering of Spatial Tolerance in DNA-Based Nanomaterials

Hale Bila

Strength in numbers, combining many weak interactions into an overall strong connection, is the fundamental principle of multivaleny. This concept has been exploiting for the engineering of super-selective cell-targeting materials, which generally display ...

EPFL2022

The Forward Physics Facility at the High-Luminosity LHC

Martin Bauer, Alexey Boyarsky, Enrico Bertuzzo, Lesya Shchutska, Wenjing Wu, Karan Kumar, Francesco Cerutti, Wei Liu, Patrick Foldenauer, Yi Zhang, Saurabh Nangia, Raffaele Tito D'Agnolo, Emanuele Copello, Ji Hyun Kim, Yiming Li, Zheng Wang, Jing Li

High energy collisions at the High-Luminosity Large Hadron Collider (LHC) produce a large number of particles along the beam collision axis, outside of the acceptance of existing LHC experiments. The proposed Forward Physics Facility (FPF), to be located s ...

2023

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

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

Gabriel Aeppli, Vladimir N. Strocov

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied ...

WILEY2022

Sleptonic SUSY: from UV framework to IR phenomenology

Majid Ekhterachian

We study an attractive scenario, "Sleptonic SUSY", which reconciles the 125 GeV Higgs scalar and the non-observation of superpartners thus far with potentially pivotal roles for slepton phenomenology: providing viable ongoing targets for LHC discovery, inc ...

Springer Nature2022

Production of Chern-Simons bosons in decays of mesons

Kyrylo Bondarenko, Pavlo Kashko

We consider the effective interaction of quarks with a new GeV-scale vector particle that couples to electroweak gauge bosons by the so-called effective Chern-Simons (CS) interaction. We call this particle the CS boson. We construct effective Lagrangian of ...

IOP Publishing Ltd2022

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Henrik Moodysson Rønnow, Thorbjørn Skovhus

We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...

AMER PHYSICAL SOC2022