Publications associées à Structure-Correlation Principles Connecting Ground State Properties and Reaction Barrier Heights for the Cope Rearrangement of Semibullvalenes

Publications associées (34)

Interplay Between Electron Localization, Magnetic Order, and Jahn-teller Distortion Dictates Limno2 Phase Stability

The development of manganese (Mn)-rich cathodes for Li-ion batteries promises to alleviate potential supply chain bottlenecks in battery manufacturing. Fundamental challenges in Mn-rich cathodes arise from phenomena such as structural changes due to cooper ...

AMER PHYSICAL SOC2025

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

Multi-machine benchmark of the self-consistent 1D scrape-off layer model DIV1D from stagnation point to target with SOLPS-ITER

Holger Reimerdes

This paper extends a 1D dynamic physics-based model of the scrape-off layer (SOL) plasma, DIV1D, to include the core SOL and possibly a second target. The extended model is benchmarked on 1D mapped SOLPS-ITER simulations to find input settings for DIV1D th ...

Iop Publishing Ltd2024

Hybridization driving distortions and multiferroicity in rare-earth nickelates

Nicola Marzari, Iurii Timrov, Michele Kotiuga, Luca Binci

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...

Amer Physical 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

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

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

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

Alfredo Pasquarello, Patrick Gono, Thomas Bischoff, Haiyuan Wang

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites belonging to the class ABX(3) (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I). First, an initial estimate of the band gap is ...

NATURE PORTFOLIO2022

Polarons free from many-body self-interaction in density functional theory

Alfredo Pasquarello, Stefano Falletta

We develop a unified theoretical framework encompassing one-body and many-body forms of self-interaction. We find an analytic expression for both the one-body and the many-body self-interaction energies, and quantitatively connect the two expressions throu ...

2022

Intrinsic Polarization Super Junctions: Design of Single and Multichannel GaN Structures

Amirmohammad Miran Zadeh, Elison de Nazareth Matioli, Luca Nela, Catherine Erine

Super junctions (SJs) have enabled unprecedented performance in Silicon power devices, which could be further improved by applying this concept to wide bandgap semiconductors like gallium nitride (GaN). Currently, polarization super junctions (PSJs) are th ...

2022

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Ksenia Briling

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain a proper balance between the black-box nature of ML frameworks and the physics ...

AMER INST PHYSICS2021

Multi-scale approach for the prediction of atomic scale properties

Michele Ceriotti, Andrea Grisafi, Jigyasa Nigam

Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of machine-learning ...

2021

Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules

Jiri Vanicek, Nikolay Golubev

Tracing ultrafast processes induced by interaction of light with matter is often very challenging. In molecular systems, the initially created electronic coherence becomes damped by the slow nuclear rearrangement on a femtosecond timescale which makes real ...

2021

Learning the electronic density of states in condensed matter

Michele Ceriotti, Andrea Anelli, 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 ...

AMER PHYSICAL SOC2020

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Anne-Clémence Corminboeuf, Alberto Fabrizio, Andrea Grisafi, Ksenia Briling

Machine-learning in quantum chemistry is currently booming, with reported applications spanning all molecular properties from simple atomization energies to complex mathematical objects such as the many-body wavefunction. Due to its central role in density ...

2020

The ONETEP linear-scaling density functional theory program

Edward Baxter Linscott

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...

AMER INST PHYSICS2020

Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations

Oleg Yazyev, Michele Pizzochero, Ravi Yadav

The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation magneto-optoelectronic devices. In this respect, a detailed understanding of the ...

IOP PUBLISHING LTD2020

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo

Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

AMER CHEMICAL SOC2019

Application of Thomson scattering to helicon plasma sources

Ivo Furno, Patrick Blanchard, Alan Howling, Yanis Andrebe, Riccardo Agnello, Rémy Jacquier, Hugo Antoine Georges Arnichand, Alban Sublet

The possibility of performing electron density and temperature measurements in a high power helicon plasma is a crucial issue in the framework of the AWAKE (Advanced WAKefield Experiment) project, which demonstrates acceleration of particles using GeV m(-1 ...

Cambridge University Press2020

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Berend Smit, Anne-Clémence Corminboeuf, Benjamin André René Meyer, Laurent Alexis Clément Vannay, Senja Dominique Barthel

The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

2019