Publications de Igor Reshetnyak

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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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

Igor Reshetnyak

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

Design of auxiliary systems for spectroscopy

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

Excitons on a microscopic level: The mixed dynamic structure factor

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

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

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7

Many-body screening effects in liquid water