Reasearch team N.1
Development of the computational methods in atomic physics
Józef E. Sienkiewicz, Professor
Paweł Syty, Ph.D. Eng.
Group deals with development of the multiconfiguration Dirac-Fock method (MCDF) and the J-matrix method, and their applications in the following fields, connected to atomic calculations:
- Calculations of relativistic atomic structures. For the calculation, GRASP2K package by P. Jönsson, X. He, C. Froese Fischer, I.P.Grant, G. Gaigalas and J. Bieroń is used, and the RATIP package by S. Fritzsche. These programs are constantly being developed and improved, also by our group.
- Calculations of scattering properties in scattering of electrons from atoms. The group develops the MCDF and J-matrix methods used for describing scattering of electrons from atoms, by improving and developing a numerical codes, as well as performing a series of calculations of differential cross sections and spin polarisation, for electrons scattered elastically from atoms.
- Calculations of the contribution of the continuum electrons for atomic electric dipole moments (EDM). EDM could be understand as irregularity of the electric charge distribution. The aim of the calculations is to estimate the influence of the continuum electron for the EDM for selected diamagnetic atoms, using the MCDF approach.
Research team N.2
Simulations of electromagnetic field propagation through plasmonics nano-systems
Józef E. Sienkiewicz, Professor
Paweł Syty, Ph.D. Eng.
Group is modelling selected plasmonic systems in the nano scale, in particular arrays of gold and silver nanoparticles, and metamaterials. Simulations of electromagnetic field propagation through these systems, using the FDTD (Finite Differences in Time Domain) and FETD (Finite Elements in Time Domain) are performed, giving field distributions (in both spatial and time domain), and also selected properties in the frequency domain.
Research team N.3
Theoretical investigation of the photophysics of light-harvesting molecular systems and supramolecular photocatalysts for hydrogen generation
Julien Guthmuller, Ph.D. D.Sc.
Miłosz Martynow, M.Sc.
Magdalena Staniszewska, M.Sc.
In the last decades, several propositions have been made by the scientists to find a solution to the global energy crisis, searching for sources of energy that are renewable, clean and cheap. In this respect, a promising source of energy is sunlight. In nature, plants have the unique ability to convert sunlight into chemical energy by means of photosynthesis. By mimicking the principles of natural photosynthesis, two basic possibilities can be followed: i) the conversion of solar energy by light-harvesting devices into electric energy, this is usually realized using so-called dye-sensitized solar cells, and ii) the generation of high-energy compounds such as molecular hydrogen by means of artificial photosynthesis, this is widely considered based on so-called supramolecular photocatalysts. The latter are large molecules consisting of a photoactive center that absorbs light and a catalytic center, where hydrogen is generated. The photoactive and catalytic centers are interlinked by an electron relay that stores electrons and allows electron transfer between both units (see figure).
In the group of Julien Guthmuller, GUT professor, the fundamental photophysical and photochemical properties and processes in light-harvesting molecular systems are investigated by means of computational and theoretical approaches. In particular, the structures, energies and properties of the molecular excited states are predicted using quantum chemistry methods. The electron transfer rates are determined in order to unravel the relaxation pathways leading to charge separation or charge recombination. Additionally, spectroscopic properties, for example absorption, emission and resonance Raman spectra, are simulated to provide interpretation of experimental results.
The knowledge gained by these studies improves the understanding of the fundamental processes related to light-harvesting and electron transfer in such systems, and will help in the design of new photocatalysts and light-harvesting molecules having desired properties.
This research is financed by the National Science Centre (NCN).
Research team N.4
Quantum Information Theory
Paweł Horodecki, Professor
Jan Tuziemski, Ph.D. Eng.
Michał Kamoń, M.Sc. Eng.
Fabiola Kwasowiec, M.Sc. Eng.
Concerning Quantum Information Theory, the subject of research pursued in KFTiIK includes (I) quantum cryptography and communication protocols (ii) random numbers generation using quantum resources (iii) detection of quantum correlations both form theoretical and experimental perspective, with the emphasis put on quantum optics and quantum dots (iv) foundations of quantum mechanics with focus on Bell non-locality and emergence of objectivity form quantum domain. In our investigations we use not only standard quantum formalism but also quantum Shannon theory, linear algebra and graph theory. The most important achievements include development of a simple method allowing detection of quantum correlations (quantum entanglement), discovery of bound entanglement and clarification of its role in quantum cryptography, identification of quantum correlations, theoretical development of entanglement and contextuality (property closely related to Heisenberg uncertainty principle) measures.
Professor Paweł Horodecki belongs to the leading researchers in the field, his papers were cited more than 9000 times (excluding auto-citations). Currently he is the principal investigator in the project “Quantum phenomena between the whole and the parts” founded by John Templeten Foundation, in the past the group took part in ERC Advanced grant QOLAPS coordinated by National Quantum Information Center in Gdańsk (KCIK) located at University of Gdańsk. Prof dr hab. Paweł Horodecki is a member of KCIK scientific council. To the most important results of QOLAPS grant belong development of randomness amplification protocol in the presence of “superquantum” (i.e. non-signaling ) adversary and, in the context of quantum cryptography, a subtle result concerning quantum quantum interferometry of particles with inner degree of freedom.
Research team N.5
Nonlinear propagation of ultrasound in fluids
Anna Perelomova, Professor
Analysis of nonlinear interactions of sound with non-wave types of fluid's
motion. Development of the mathematical method which allows to describe
the effects caused by aperiodic sound, impulses and wave packets.
Acoustics of non-Newtonian fluids, and these ones with thermodynamic
relaxation of different kinds. Self-refraction and thermal self-action of
acoustic beams in non-Newtonian and dispersive fluid flows.