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Concept

Local-density approximation

Publications associées (32)

Addressing shape and extent of Weyl cones in TaAs by Landau level spectroscopy

Ana Akrap

TaAs is a prime example of a topological semimetal with two types of Weyl nodes, W-1 and W-2, whose bulk signatures have proven elusive. We apply Landau level spectroscopy to crystals with multiple facets and identify-among other low-energy excitations bet ...

AMER PHYSICAL SOC2022

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

Microscopic picture of paraelectric perovskites from structural prototypes

Nicola Marzari, Giovanni Pizzi, Michele Kotiuga

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

AMER PHYSICAL SOC2022

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

Gabriel Aeppli

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

Spectral properties of extended systems from Koopmans-compliant functionals

Riccardo De Gennaro

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

EPFL2022

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Iurii Timrov

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

Weakness of Correlation Effect Manifestation in BaNi2As2: An ARPES and LDA plus DMFT Study

Daniil Yevtushynsky

The electronic spectral function of BaNi2As2 is investigated using both angle-resolved photoemission spectroscopy (ARPES) and a combined computational scheme of local density approximation and dynamical mean-field theory (LDA + DMFT). In contrast to the we ...

AMER CHEMICAL SOC2021

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

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

Alfredo Pasquarello, Wei Chen

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

Efficient implementation of atom-density representations

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

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

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

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

Pierre Vogel, George Coukos, Florence Pojer, Somi Reddy Majjigapu, Aline Emma Christine Reynaud

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