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Dmitry Tumakov

Publications and source records attributed to Dmitry Tumakov.

2 recordsLinked to original sources

Real-time exciton dynamics in two-dimensional materials under ultrashort laser pulses

The optical response of two-dimensional materials is often significantly impacted by excitonic effects due to the reduced screening of attractive Coulomb interactions in low-dimensional systems. Accurate modeling of exciton formation and real-time dynamics is essential to understanding their ultrafast optical properties. In this study, we theoretically investigate the exciton dynamics in a two-dimensional hexagonal boron nitride (h-BN) and a germanium sulfide (GeS) monolayers exposed to an ultrashort laser pulse. We analyze the system's response to the external field in one- and two-photon excitation regimes. For our calculations, we combine a state-of-the-art ab initio approach to study exciton dynamics with a highly precise numerical scheme. We incorporate electron-hole interactions through a non-local self-energy operator derived from the many-body perturbation theory (MBPT) within the time-dependent adiabatic $GW$ (TD-a$GW$) approximation. We implement this approach using the full-electron LAPW+lo method in the all-electron exciting package. Our results elucidate the role of many-body effects in shaping ultrafast excitonic processes in two-dimensional materials, contributing to the fundamental understanding necessary for optoelectronic and photonic applications.

cond-mat.mtrl-sci

An exciting approach to theoretical spectroscopy

Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a variety of methods that can capture all aspects, from ground-state properties to lattice excitations to different types of light-matter interaction, including time-resolved variants. Modern electronic-structure codes implement either a few or several of these methods. Among them, exciting is an all-electron full-potential package that has a very rich portfolio of all levels of theory, with a particular focus on excitations. It implements the linearized augmented planewave plus local orbital (LAPW+LO) basis, which is known as the gold standard for solving the Kohn-Sham equations of density-functional theory (DFT). Based on this, it also offers benchmark-quality results for a wide range of excited-state methods. In this review, we provide a comprehensive overview of the features implemented in exciting in recent years, accompanied by short summaries on the state of the art of the underlying methodologies. They comprise DFT and time-dependent DFT (TDDFT), density-functional perturbation theory (DFPT) for phonons and electron-phonon coupling, and many-body perturbation theory in terms of the $GW$ approach and the Bethe-Salpeter equation (BSE). Moreover, exciting can handle resonant inelastic x-ray scattering (RIXS), pump-probe spectroscopy as well as exciton-phonon coupling (EXPC). Finally, we cover workflows and a view on data and machine learning (ML). All aspects are demonstrated with examples for scientifically relevant materials.

cond-mat.mtrl-sci