Moscow University Supercomputing Center

Quantum-chemical simulation of the structure and properties of tris(b-diketonates) lanthanide adducts with Lewis bases

Strelkov Mihail
Kazan National Research Technological University

DRIVER: The study of energy transfer processes in lanthanide complexes and their supramolecular organization. The creation of optically anisotropic composite materials.

STRATEGY: The geometry optimization of the complexes in the ground, singlet and triplet excited states as well as the calculation of the energies of these states are carried out using the Firefly program package. The structures of the complexes are simulated by CPDM program.

OBJECTIVE: Quantum-chemical simulation of the structure and properties of tris(b-diketonates) lanthanide adducts with Lewis bases

IMPACT: Scientific

USAGE: Physical chemistry, Photochemistry, Optics, The development of highly efficient optical devices

AREA: Physical Chemistry, Optics and Quantum Electronics

Supercomputer modeling of supercontinuum generation by ultrashort laser pulses in the filamentation regime: from ultraviolet to mid-infrared frequencies.

Voronin Alexander
Moscow State Uiversity

DRIVER: Supercomputer-aided development of new mid-infrared laser technologies.

STRATEGY: Femtosecond filamentation with long-wavelength sources presents a daunting challenge because of the wavelength-squared scaling of the critical power of self-focusing with the laser wavelength. Realization of femtosecond mid-IR filamentation would allow one to overcome the shortcomings of the current 800 nm technology.

OBJECTIVE: Perform numerical simulations of mid-IR femtosecond pulse filamentation in argon using avaliable 0.1 TW peak-power, 80 fs, 3900 nm pulses. Obtain broadband supercontinuum spanning the spectral range from ultraviolet to mid-infrared spectral region. Indentify basic physical mechanisms of the supercontinuum generation.

IMPACT: The obtained results open new perspectives for time-resolved spectroscopy in the particularly important 'molecular fingerprint' spectral region beyond 2500 nm. In combination with the difference frequency generation technique based on four-wave mixing in the filament, generation of a coherent spectral continuum spanning the whole range from UV to 12000 nm should be possible with the high-power mid-IR source used in the simulations.

USAGE: Nonlinear spectroscopy, ultrafast nonlinear optics, raman spectroscopy.

AREA: Optics and Quantum Electronics

Supercomputer modeling of subexawatt few-cycle lightwave generation via multipetawatt pulse compression

Mitrofanov Alexander
Moscow State Uiversity

DRIVER: Supercomputer-aided development of new ultra-high power laser technologies

STRATEGY: To reach peak powers subexawatt level employing pulse compression of multipetawatt laser pulses.

OBJECTIVE: Identify physical scenarios of extreme-power laser fields enabling compression of a broad-beam ultrafast multipetawatt laser output to subexawatt few-cycle light pulses focusable to pulse intensities up to 1e25 W/cm2. To show that, with a careful control over the key limiting physical effects, which include dispersion, pulse self-steepening, small-scale self-focusing and ionization effects, enhanced self-phase modulation of multipetawatt laser waveforms in a solid medium can provide spectral bandwidths compressible to few-cycle pulse widths with beam profile focusable to ultrarelativistic intensities.

IMPACT: Alternative approach for exawatt lasers creation.

USAGE: Nonlinear optics, extreme-power lasers, nonlinear spectroscopy.

AREA: Optics and Quantum Electronics

Modeling of the chlorosome optical linear response

Pishchalnikov Roman
Prokhorov General Physics Institute of RAS

DRIVER: To get a good fit of the experimental and calculated data of the absorption, circular and linear dichroism.

STRATEGY: Using the parallel programming to speed up the ralaxation exciton rates calculation.

OBJECTIVE: To get a good fit of the experimental and calculated data of the absorption, circular and linear dichroism.

IMPACT: Examination of the hypothesys of the chlorosome light-harvesting complex organization

USAGE: biophysics, biochemestry

AREA: Informatics, Optics and Quantum Electronics, Physicochemical Biology