Publications de Igor Reshetnyak

Many-body screening effects in liquid water

Alfredo Pasquarello, Igor Reshetnyak, Arnaud Guillaume Lorin

The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...

Nature Portfolio2023

Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations

Alfredo Pasquarello, Igor Reshetnyak, Thomas Bischoff

The fundamental band gaps of liquid water and hexagonal ice are calculated through advanced electronicstructure methods. We compare specifically the performance of state-of-the-art GW calculations with nonempirical hybrid functionals. For the latter, we fi ...

AMER PHYSICAL SOC2021

Design of auxiliary systems for spectroscopy

Igor Reshetnyak, Marco Vanzini

The Kohn-Sham system is the prototypical example of an auxiliary system that targets, in principle exactly, an observable like the electronic density without the need to calculate the complicated many-body wavefunction. Although the Kohn-Sham system does n ...

ROYAL SOC CHEMISTRY2020

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 ...

2020

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Alfredo Pasquarello, Igor Reshetnyak, Thomas Bischoff

We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans' condition on the resulting localized electronic states, we determine the optimal fr ...

2019

Excitons on a microscopic level: The mixed dynamic structure factor

Igor Reshetnyak

The dynamic structure factor of materials is proportional to their linear electronic response and it displays their excitation spectra. Usually the response is measured on the same length scale as the perturbation. Here, we illustrate that much can be gain ...

AMER PHYSICAL SOC2019

Nonempirical hybrid functionals for band gaps and polaronic distortions in solids

Alfredo Pasquarello, Wei Chen, Giacomo Francesco Leonardo Miceli, Igor Reshetnyak

2018

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7

Alfredo Pasquarello, Raffaella Buonsanti, Julia Anna Wiktor, Mariateresa Scarongella, Igor Reshetnyak, Michal Stanislaw Strach

Copper vanadates have been proposed as promising photoanodes for water-splitting photoelectrochemical cells, but their performance has recently been shown to be severely limited. To understand this behavior, we study the electronic structure and the optica ...

2018

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

Alfredo Pasquarello, Francesco Ambrosio, Julia Anna Wiktor, Igor Reshetnyak

We present first-principles calculations of the electronic structure of BiVO4 at various levels of theory. In the calculations, we take into account a series of effects that affect the band gap, i.e., spin-orbit coupling, electron-hole interaction, nuclear ...

2017