Advanced theoretical network for modeling light matter interactIon

Deliverables

Comparison of TD-DFT, DFTB and macroscopic plasmon lifetimes at the surface of solids with damping.
Improved description of collisions in dielectric materials
Parametrization of optical response of at least 1 band gap material introduced into large scale simulations.
Modified Boltzmann kinetic equation approach incorporating first principles scattering rates
Development of ad hoc models for coupling with macroscopic simulations
Applicability map of each model depending on relevant laser conditions
Modified kinetic-equation electron-phonon-photon schemes in UNC and UBA codes

A web portal with links to codes, tutorials and documentation for the simulation packages, public communication in Marie Curie Alumni Association chapters, public communications
Training of S. Starinskyi on plasmonics of slabs. Training of T. Derrien on DFTB and jellium simulations in Cordoba.

Publications

Photoionization-induced reflection for benchmarking of the photoionization models in solid

Author(s): Anton Husakou, Zukhriddin Ruziev, Kamoliddin Koraboev, Felipe Morales, Maria Richter, Kazuhiro Yabana
Published in: ArXiv, Issue 2404.08742, 2024, Page(s) 2404.08742, ISSN 2331-8422
Publisher: Cornell University
DOI: 10.48550/arxiv.2404.08742

Fluorescence in quantum dynamics: accurate spectra require post-mean-field approaches

Author(s): Bustamante, Carlos M.; Gadea, Esteban D.; Todorov, Tchavdar N.; Horsfield, Andrew; Stella, Lorenzo; Scherlis, Damian A.
Published in: J. Chem. Phys., Issue 158, 2023, Page(s) 144104, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0142094

Femtosecond Field-Driven On-Chip Unidirectional Electronic Currents in Nonadiabatic Tunneling Regime

Author(s): Shi, Liping; Babushkin, Ihar; Husakou, Anton; Melchert, Oliver; Frank, Bettina; Yi, Juemin; Wetzel, Gustav; Demircan, Ayhan; Lienau, Christoph; Giessen, Harald; Ivanov, Misha; Morgner, Uwe; Kovacev, Milutin
Published in: Laser & Photonics Rev., Issue 15, 2021, Page(s) 2000475, ISSN 1863-8899
Publisher: Wiley-VCH GmbH
DOI: 10.1002/lpor.202000475

Photoionization and transient Wannier-Stark ladder in silicon: First principle simulations versus Keldysh theory

Author(s): Thibault J.-Y. Derrien; Nicolas Tancogne-Dejean; Vladimir P. Zhukov; Heiko Appel; Angel Rubio; Nadezhda M. Bulgakova
Published in: Physical Review B, Issue 104, 2021, Page(s) L241201, ISSN 2469-9969
Publisher: American Physical Society
DOI: 10.1103/physrevb.104.l241201

Tailoring Cooperative Emission in Molecules: Superradiance and Subradiance from First-Principles Simulations

Author(s): Carlos M. Bustamante; Esteban D. Gadea; Tchavdar N. Todorov; Damián A. Scherlis
Published in: Journal of Physical Chemistry Letters, Issue 13, 2022, Page(s) 11601, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.2c02795

Features of Second Harmonic Generation of Intense Short Laser Pulses in Crystals with a Regular Domain Structure Under Conditions of Self-Action, Nonstationarity, and Synchronism of Group Velocities

Author(s): Z. J. Ruziev, O. M. Fedotova, O. Kh. Khasanov & U. K. Sapaev
Published in: Journal of Applied Spectroscopy, Issue 88, 2021, Page(s) 514, ISSN 0021-9037
Publisher: Kluwer Academic Publishers
DOI: 10.1007/s10812-021-01202-7

QM/MM optimization with quantum coupling: Host–guest interactions in a pentacene-doped <i>p</i>-terphenyl crystal

Author(s): Andrés I. Bertoni; Richard M. Fogarty; Cristián G. Sánchez; Andrew P. Horsfield
Published in: J. Chem. Phys., Issue 156, 2022, Page(s) 044110, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0079788

Unified model for a nonlinear pulse propagation in composites and optimization of THz generation

Author(s): A. Husakou; O. Fedotova; R. Rusetsky; O. Khasanov; T. Smirnova; A. Fedotov; T. Apostolova; I. Babushkin; U. Sapaev
Published in: Physical Review A, Issue 108, 2023, Page(s) 013506, ISSN 2469-9926
Publisher: American Physical Society
DOI: 10.1103/physreva.108.013506

High efficient optical parametric amplification of femtosecond pulses in MgO doped PPLN crystals at 3.4 µm

Author(s): Sabirov, Obid I.; Sornambigai, G.; Raja, R. Vasantha Jayakantha; Pandiyan, Krishnamoorthy; Sapaev, Usman K.
Published in: Opt. Quant. El., Issue 55, 2023, Page(s) 725, ISSN 1572-817X
Publisher: Springer
DOI: 10.1007/s11082-023-04990-8

Double-pulse-laser volumetric modification of fused silica: the effect of pulse delay on light propagation and energy deposition

Author(s): M. Zukerstein,V. P. Zhukov,T. J.-Y. Derrien, O. Fedotova, N. M. Bulgakova
Published in: Optics Express, Issue 32, 2024, Page(s) 12882, ISSN 1094-4087
Publisher: Optical Society of America
DOI: 10.1364/oe.515766

Efficient Third-Harmonic Generation by Inhomogeneous Quasi-Phase-Matching in Quadratic Crystals

Author(s): Obid I. Sabirov; Gaetano Assanto; Usman K. Sapaev
Published in: Photonics, Issue 10, 2023, Page(s) 76, ISSN 2304-6732
Publisher: MDPI
DOI: 10.3390/photonics10010076

Merging of Bi-Modality of Ultrafast Laser Processing: Heating of Si/Au Nanocomposite Solutions with Controlled Chemical Content

Author(s): Yury V. Ryabchikov, Inam Mirza, Miroslava Flimelová, Antonin Kana, Oleksandr Romanyuk
Published in: Nanomaterials, Issue 14, 2024, Page(s) 321, ISSN 2079-4991
Publisher: MDPI
DOI: 10.3390/nano14040321

An excitonic model for the electron–hole plasma relaxation in proton-irradiated insulators

Author(s): Lorenzo Stella; Jonathan Smyth; Brendan Dromey; Jorge Kohanoff; Jorge Kohanoff
Published in: The European Physical Journal D, Issue 75, 2021, Page(s) 203, ISSN 1434-6060
Publisher: Springer Verlag
DOI: 10.1140/epjd/s10053-021-00215-3

Radiative thermalization in semiclassical simulations of light-matter interaction

Author(s): Esteban D. Gadea; Carlos M. Bustamante; Tchavdar N. Todorov; Damián A. Scherlis
Published in: Physical Review A, Issue 105, 2022, Page(s) 42201, ISSN 1094-1622
Publisher: American Physical Society
DOI: 10.1103/physreva.105.042201

Tunable in situ near-UV pulses by transient plasmonic resonance in nanocomposites

Author(s): Husakou, Anton; Babushkin, Ihar; Fedotova, Olga; Rusetsky, Ryhor; Smirnova, Tatsiana; Khasanov, Oleg; Fedotov, Alexander; Sapaev, Usman; Apostolova, Tzveta
Published in: Optics Express, Issue 31, 2023, Page(s) 501153, ISSN 1094-4087
Publisher: Optical Society of America
DOI: 10.1364/oe.501153

On the Theoretical Analysis of Parametric Amplification of Femtosecond Laser Pulses in Crystals with a Regular Domain Structure

Author(s): O. I. Sabirov, D. B. Yusupov, N. A. Akbarova, U. K. Sapaev
Published in: NONLINEAR AND PARAMETRIC OPTICS, Issue 30, 2022, Page(s) 277, ISSN 1934-807X
Publisher: Springer
DOI: 10.3103/s1541308x22040082

Volumetric Modification of Transparent Materials with Two-Color Laser Irradiation: Insight from Numerical Modeling

Author(s): V. P. Zhukov, N. M. Bulgakova
Published in: Materials, Issue 17, 2024, Page(s) 1763, ISSN 1996-1944
Publisher: MDPI Open Access Publishing
DOI: 10.3390/ma17081763

Dissipative Equation of Motion for Electromagnetic Radiation in Quantum Dynamics

Author(s): Bustamante, Carlos M.; Gadea, Esteban D.; Horsfield, Andrew; Todorov, Tchavdar N.; González Lebrero, Mariano C.; Scherlis, Damián A.
Published in: Physical Review Letters, Issue 126, 2021, Page(s) 87401, ISSN 1079-7114
Publisher: American Physical Society
DOI: 10.1103/physrevlett.126.087401

Phase trajectories of fluid control volumes in a system with Benard-Rayleigh convection

Author(s): A. S. Fedotov, Y. D. Tsitavets, Y. Levy
Published in: COMSOL Conference 2020, Europe, 2020
Publisher: COMSOL Ltd.

Density Functional Based Tight Binding

Author(s): Bertoni, A. I.; Derrien, T. J.-Y. & Sanchez, C. G.
Published in: Density Functional Theory: Fundamental Theory, Key Methods, and Applications (Theoretical and Computational Chemistry), Issue 1, 2024
Publisher: Elsevier

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