Publications associées à Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

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

Hierarchy of quasisymmetries and degeneracies in the CoSi family of chiral crystal materials

Philip Johannes Walter Moll, Chunyu Guo, Yi-Chiang Sun

In materials, certain approximated symmetry operations can exist in a lower-order approximation of the effective model but are good enough to influence the physical responses of the system, and these approximated symmetries were recently dubbed "quasisymme ...

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

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

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

Space-Efficient Representations of Graphs

Jakab Tardos

With the increasing prevalence of massive datasets, it becomes important to design algorithmic techniques for dealing with scenarios where the input to be processed does not fit in the memory of a single machine. Many highly successful approaches have emer ...

EPFL2022

Towards Tight Bounds for Spectral Sparsification of Hypergraphs

Mikhail Kapralov, Jakab Tardos

Cut and spectral sparsification of graphs have numerous applications, including e.g. speeding up algorithms for cuts and Laplacian solvers. These powerful notions have recently been extended to hypergraphs, which are much richer and may offer new applicati ...

ASSOC COMPUTING MACHINERY2021

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Andrea Floris

Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e- ...

AMER PHYSICAL SOC2021

Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors

Pierre Vogel, Florence Pojer, Somi Reddy Majjigapu, George Coukos, Olivier Michielin

The heme enzyme indoleamine 2,3-dioxygenase 1 (IDO1) plays an essential role in immunity, neuronal function, and aging through catalysis of the rate-limiting step in the kynurenine pathway of tryptophan metabolism. Many IDO1 inhibitors with different chemo ...

AMER CHEMICAL SOC2021

A general and efficient framework for atomistic machine learning

Félix Benedito Clément Musil

Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...

EPFL2021