Periodic Reporting for period 1 - ATLANTIC (Advanced theoretical network for modeling light matter interactIon)
Période du rapport: 2019-03-01 au 2021-02-28
The ATLANTIC project is aiming at developing a network of advanced theoretical modeling of laser-matter interaction. It fosters the development of novel theories by bridging the mathematical descriptions within a consortium of scientific groups who have pioneered these formalisms. These models address in details the timescales from the attosecond to the microsecond and the spatial scales from the nanometer to the millimeter, providing accurate but partial predictions of experimental data in a disjoint manner. Connecting the respective formalisms of these communities will enable scientists to address phenomena that remained unexplained and to achieve beyond state of art capabilities.
First activity will enable prediction of the consequences of laser-triggered quantum effects within an efficient simplified formalism. The secondment periods will be used to develop hybrid theories made possible by training research staff and novel generations to mutually understand and contribute to the development of each others theoretical descriptions.
Interdisciplinarity is at the core of this project as it will be bridging several fields of science: ultrafast phenomena, nonlinear optics, condensed matter physics, quantum chemistry, materials engineering, and laser-materials processing. Within the action, novel formalisms will be developed, emerging applications (harmonic and THz generation, laser nanostructuring, materials functionalization) might be further elucidated.
First activity will enable prediction of the consequences of laser-triggered quantum effects within an efficient simplified formalism. The secondment periods will be used to develop hybrid theories made possible by training research staff and novel generations to mutually understand and contribute to the development of each others theoretical descriptions.
Interdisciplinarity is at the core of this project as it will be bridging several fields of science: ultrafast phenomena, nonlinear optics, condensed matter physics, quantum chemistry, materials engineering, and laser-materials processing. Within the action, novel formalisms will be developed, emerging applications (harmonic and THz generation, laser nanostructuring, materials functionalization) might be further elucidated.
WP 1
Work package 1 deals with light propagation and generation of new frequencies in composites and at solid-state surfaces. Collaboration between Germany, Belarus and Uzbekistan resulted in a novel numerical model and a modular code which includes multifarious relevant effects, such as excitons, photoionization, dynamic light localization, etc.
WP 2
Work package 2 aims at modelling of photo-excitation and combined electron phonon-photon dynamics for finite systems and solids. Research on electron-phonon and electron-phonon rate equations for nanoparticles, coherent electron-electric field dynamics (CEED), correlated electron-ion dynamics (CEID) for Marcus theory, and QM/MM with tight-binding approximation have been conducted during the secondments. Notable achievements include the implementation of kinetic equations and CEED into the code LIO, initial implementation of the QM/MM scheme and GPU parallelisation of the code. Important knowledge transfer between the UK beneficiaries and the Argentinian partner institutions has been also achieved. Dissemination so far includes two published peer-reviewed articles and some code release.
WP 3
Work Package 3 consists in characterization of the electronic excitation in band-gap materials irradiated by ultrashort laser pulses. This WP takes advantage of prediction capabilities of first-principle approaches for generating parameterizations to be employed in other types of theoretical descriptions of laser-matter interaction. This enables substantial acceleration and simplification of numerical simulations, along with accounting for peculiar quantum aspects of the interaction.
During the first project period, WP3 enabled secondments of researchers from Bulgaria, Czech Republic and France to UT (Japan) to benefit from knowledge exchanges on the theoretical methods developed by each participant. During the secondments, seminars, workshops and daily discussions enabled training on a collection of simulation techniques, such as kinetic Boltzmann approaches, semiconductor Bloch equations, time-dependent density functional theory (TDDFT), and large-scale descriptions along with light propagation.
WP 4
Work Package 4 consists in modeling laser-induced relocation of materials. A numerical code has been implemented which is capable of computing the evolution of species in a binary alloy upon irradiation by a laser pulse, taking into account evaporation and interdiffusion of species due to temperature and concentration changes. The numerical code was applied to the case of the irradiation of CdTe by a 10 ns UV laser pulse and can be extended to other irradiation regimes. Other relocations descriptions involving a coupling between thermal and fluid descriptions, have been considered. 4 numerical tools are being elaborated between Partners (BSU and NSU) and Czech Republic (IPASCR), to account for computation of laser-induced stress and motion of material irradiated by lasers. Work is also progressing regarding the incorporation of microscopic inputs from TD-DFT calculations to macro-scale modeling: intensity dependent excitation rates of silicon are ready and will be introduced in existing larger scale codes for computing laser-induced thermal dynamics.
WP 5
Work Package 5 consists in training and making research on plasmonic effects in laser-matter interaction using first-principles simulations and macroscopic descriptions. This WP aims at improving knowledge in laser-matter interaction and transient optical properties of laser-irradiated solids in view of building better mathematical descriptions of energy absorption dynamics by laser-irradiated and nano-structured materials.
During the first project period, a fruitful exchange between NSU (Russia) and IP-ASCR (Czech Republic) enabled mutual training of researchers in plasmonics of thin films and nanoparticles. In addition to daily interactions, invited seminars and international conferences were organized to enrich the dissemination of researchers activities within the project.
IP-ASCR gratefully acknowledges the computational support from IT4I-OPEN-20th “FLAMENCO”, IT4I-OPEN-15th “MORILLE” and PRACE-DECI-15th “BOLERO”.
Work package 1 deals with light propagation and generation of new frequencies in composites and at solid-state surfaces. Collaboration between Germany, Belarus and Uzbekistan resulted in a novel numerical model and a modular code which includes multifarious relevant effects, such as excitons, photoionization, dynamic light localization, etc.
WP 2
Work package 2 aims at modelling of photo-excitation and combined electron phonon-photon dynamics for finite systems and solids. Research on electron-phonon and electron-phonon rate equations for nanoparticles, coherent electron-electric field dynamics (CEED), correlated electron-ion dynamics (CEID) for Marcus theory, and QM/MM with tight-binding approximation have been conducted during the secondments. Notable achievements include the implementation of kinetic equations and CEED into the code LIO, initial implementation of the QM/MM scheme and GPU parallelisation of the code. Important knowledge transfer between the UK beneficiaries and the Argentinian partner institutions has been also achieved. Dissemination so far includes two published peer-reviewed articles and some code release.
WP 3
Work Package 3 consists in characterization of the electronic excitation in band-gap materials irradiated by ultrashort laser pulses. This WP takes advantage of prediction capabilities of first-principle approaches for generating parameterizations to be employed in other types of theoretical descriptions of laser-matter interaction. This enables substantial acceleration and simplification of numerical simulations, along with accounting for peculiar quantum aspects of the interaction.
During the first project period, WP3 enabled secondments of researchers from Bulgaria, Czech Republic and France to UT (Japan) to benefit from knowledge exchanges on the theoretical methods developed by each participant. During the secondments, seminars, workshops and daily discussions enabled training on a collection of simulation techniques, such as kinetic Boltzmann approaches, semiconductor Bloch equations, time-dependent density functional theory (TDDFT), and large-scale descriptions along with light propagation.
WP 4
Work Package 4 consists in modeling laser-induced relocation of materials. A numerical code has been implemented which is capable of computing the evolution of species in a binary alloy upon irradiation by a laser pulse, taking into account evaporation and interdiffusion of species due to temperature and concentration changes. The numerical code was applied to the case of the irradiation of CdTe by a 10 ns UV laser pulse and can be extended to other irradiation regimes. Other relocations descriptions involving a coupling between thermal and fluid descriptions, have been considered. 4 numerical tools are being elaborated between Partners (BSU and NSU) and Czech Republic (IPASCR), to account for computation of laser-induced stress and motion of material irradiated by lasers. Work is also progressing regarding the incorporation of microscopic inputs from TD-DFT calculations to macro-scale modeling: intensity dependent excitation rates of silicon are ready and will be introduced in existing larger scale codes for computing laser-induced thermal dynamics.
WP 5
Work Package 5 consists in training and making research on plasmonic effects in laser-matter interaction using first-principles simulations and macroscopic descriptions. This WP aims at improving knowledge in laser-matter interaction and transient optical properties of laser-irradiated solids in view of building better mathematical descriptions of energy absorption dynamics by laser-irradiated and nano-structured materials.
During the first project period, a fruitful exchange between NSU (Russia) and IP-ASCR (Czech Republic) enabled mutual training of researchers in plasmonics of thin films and nanoparticles. In addition to daily interactions, invited seminars and international conferences were organized to enrich the dissemination of researchers activities within the project.
IP-ASCR gratefully acknowledges the computational support from IT4I-OPEN-20th “FLAMENCO”, IT4I-OPEN-15th “MORILLE” and PRACE-DECI-15th “BOLERO”.
WP1
A model which can unite first-principle simulation with macroscopic nonlinear propagation was developed. The numerical code will provide a unifying platform for synergy within consortium.
WP2
Two beyond the state-of-the-art formalisms, 1) Driven Liouville equation and electron-phonon rate equation and 2) Coherent electron-electric field dynamics (CEED) have been developed, implemented, and validated. A novel method has been also devised to model the spontaneous emission and relaxation of molecules which has the potentiality to be adopted by a wider community of users. The relevant article has been published in a high impact journal (Physical Review Letters).
WP3 and WP5
Excitation rates for direct transition of electrons upon ultrashort laser irradiation were prepared for 1 band-gap material using TDDFT. Results were parameterized on a wide range of laser intensities and laser wavelengths using the model of Keldysh for solids. The results also enable assessment of the validity of Drude’s model for computing the energy absorbed by electrons during the interaction. For the latter, a qualitatively correct parametrization for multiple laser wavelengths and intensities was proposed.
The prepared parameterizations will be introduced into large-scale description and compared with other simulation techniques. Applications of this research will be found in increasing lifetime and precision of intense laser chains, along with supporting novel discoveries in photonics, laser nanostructuring and nano-material functionalization.
WP4
The 2D code developed to address the diffusion of multi-species may be of significant importance for phase separation that finds application in design and processing of electronic components (GaAs, CdTe) and depollution.
A model which can unite first-principle simulation with macroscopic nonlinear propagation was developed. The numerical code will provide a unifying platform for synergy within consortium.
WP2
Two beyond the state-of-the-art formalisms, 1) Driven Liouville equation and electron-phonon rate equation and 2) Coherent electron-electric field dynamics (CEED) have been developed, implemented, and validated. A novel method has been also devised to model the spontaneous emission and relaxation of molecules which has the potentiality to be adopted by a wider community of users. The relevant article has been published in a high impact journal (Physical Review Letters).
WP3 and WP5
Excitation rates for direct transition of electrons upon ultrashort laser irradiation were prepared for 1 band-gap material using TDDFT. Results were parameterized on a wide range of laser intensities and laser wavelengths using the model of Keldysh for solids. The results also enable assessment of the validity of Drude’s model for computing the energy absorbed by electrons during the interaction. For the latter, a qualitatively correct parametrization for multiple laser wavelengths and intensities was proposed.
The prepared parameterizations will be introduced into large-scale description and compared with other simulation techniques. Applications of this research will be found in increasing lifetime and precision of intense laser chains, along with supporting novel discoveries in photonics, laser nanostructuring and nano-material functionalization.
WP4
The 2D code developed to address the diffusion of multi-species may be of significant importance for phase separation that finds application in design and processing of electronic components (GaAs, CdTe) and depollution.