Publication

A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder

Publications associées (31)

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

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

Koopmans Spectral Functionals in Periodic Boundary Conditions

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Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

AMER CHEMICAL SOC2022

Nonempirical hybrid functionals for advanced electronic-structure calculations

Thomas Bischoff

Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science. Despite this success, hybrid functionals have the drawback of containing undetermined parameters. To overc ...

EPFL2021

Efficient implementation of atom-density representations

Till Junge, Félix Benedito Clément Musil, Michele Ceriotti, Michael John Willatt, Max David Veit, Alexander Jan Goscinski, Guillaume André Jean Fraux

Physically motivated and mathematically robust atom-centered representations of molecular structures are key to the success of modern atomistic machine learning. They lie at the foundation of a wide range of methods to predict the properties of both materi ...

2021

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

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Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, densit ...

2021

Redefining Energy Density for an uniaxial Dielectric Elastomer Actuator

Yves Perriard, Yoan René Cyrille Civet, Jonathan André Jean-Marie Chavanne

The dielectric elastomer actuator (DEA) is a technology known to potentially provide high energy density (0.3 - 0.4 J.cm(-3)). However, in the literature, few demonstrations have been done to evaluate this figure. To well understand the ability of this tec ...

IEEE2021

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

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

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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

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

Alfredo Pasquarello, Wei Chen, Aleksei Tal

We extend the quasiparticle self-consistent approach beyond the GW approximation by using a range separated vertex function. The developed approach yields band gaps, dielectric constants, and band positions with an accuracy similar to highest-level electro ...

2021

Deterministic and Statistical Approaches to Quantum Chemistry

Alberto Fabrizio

The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...

EPFL2020

Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT

Michael Graetzel, Matthew Thomas Mayer, Yimeng Ma

Water oxidation is the key kinetic bottleneck of photoelectrochemical devices for fuel synthesis. Despite advances in the identification of intermediates, elucidating the catalytic mechanism of this multi-redox reaction on metal-oxide photoanodes remains a ...

NATURE PUBLISHING GROUP2020