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Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Related publications (38)

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

Alfredo Pasquarello, Aleksei Tal, Haiyuan Wang, Patrick Gono, Thomas Bischoff

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

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

Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations

Alfredo Pasquarello, Igor Reshetnyak, Thomas Bischoff

We determine the band alignment at the CaF2/Si(111) interface through various advanced electronic structure methods. This interface is experimentally well studied and serves as an ideal test case to examine the accuracy of theoretical schemes. We use both ...

AMER PHYSICAL SOC2020

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We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO3 and homovalent Ni-substituted LaFeO3 (LaFe0.75Ni0.25O3), using first-principles simulations based on density-functional theory with extended Hubbard functionals a ...

AMER PHYSICAL SOC2020

, ,

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

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

Alfredo Pasquarello, Wei Chen, Julia Anna Wiktor, Thomas Bischoff

Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3, with B = Ge, Sn, Pb and X = Cl, Br, I. We consider both global and range-separated hybrid functionals and determin ...

2019

Chemical machine learning with kernels: The impact of loss functions

Volkan Cevher, Quoc Tran Dinh, Sandip De, Junhong Lin

Machine learning promises to accelerate materials discovery by allowing computational efficient property predictions from a small number of reference calculations. As a result, the literature has spent a considerable effort in designing representations tha ...

2019

Chemical machine learning with kernels: The key impact of loss functions

Volkan Cevher, Sandip De, Junhong Lin, Van Quang Nguyen

Machine learning promises to accelerate materials discovery by allowing computational efficient property predictions from a small number of reference calculations. As a result, the literature spent a considerable effort in designing representations that ca ...

2018

How do Stability Corrections Perform in the Stable Boundary Layer Over Snow?

Michael Lehning, Wolf Hendrik Huwald, Sebastian Schlögl, Koichi Nishimura

We assess sensible heat-flux parametrizations in stable conditions over snow surfaces by testing and developing stability correction functions for two alpine and two polar test sites. Five turbulence datasets are analyzed with respect to, (a) the validity ...

2017

We present ab initio calculations of uniaxial absolute deformation potentials of the valence and the conduction bands in monolayer MoS2, MoSe2, WS2, WSe2, h-BN, and phosphorene. Calculations are performed using both semilocal and hybrid functionals. The ab ...

Amer Physical Soc2016