7th Users' Conference of IT4Innovations

Session

Users' Talks IV

31 Oct 2023, 09:30

atrium (IT4Innovations)

187. Numerical Simulations at Karolina for Advancing Research at ELI NP

Vojtěch Horný (Extreme Light Infrastructure - Nuclear Physics)

31/10/2023, 09:30

Users' talks

User's talk

The Extreme Light Infrastructure Nuclear Physics (ELI NP) facility in Magurele, Romania, runs the currently most powerful laser in the world, capable to deliver two 10 PW pulses each minute. It stands at the forefront of cutting-edge research in laser-driven particle acceleration and high-energy nuclear physics. In pursuit of advancing our understanding of these fields, our simulation group...

148. Testing the accuracy of random-phase approximation for molecular solids

Jiri Klimes (Faculty of Mathematics and Physics, Charles University)

31/10/2023, 09:50

Users' talks

User's talk

There is a range of quantum mechanical methods that can be used to calculate binding energies of molecular clusters or between molecules and surfaces. The individual approaches then differ in computational cost they require and accuracy they can provide. We will discuss the random-phase approximation (RPA), which is a method that, in terms of accuracy and computational demands, sits between...

170. Quantum mechanical insights into the optical properties of carbon dots

Miroslav Medveď (RCPTM, CATRIN, Palacky University Olomouc, Czech Republic)

31/10/2023, 10:10

Users' talks

User's talk

Carbon dots (CDs) are photoluminescent nanomaterials with a broad application potential including nanosensors, cellular bioimaging, and optoelectronics. Besides the bright photoluminescence (PL), they manifest high (photo)stability, low toxicity, biocompatibility, and high structural variability. CDs can be described as two-domain structures containing a graphitic-like or amorphous carbon core...

133. MoS2 crystallization via Reactive Molecular Dynamics Simulations

Ilia Ponomarev (Czech Technical University in Prague)

31/10/2023, 10:30

Users' talks

User's talk

Molybdenum disulfide, $MoS_2$, is a layered material from transition metals dichalcogenide (TMD) family[1]. Applications of TMDs range from tribological coatings[2,3] to electronics[4], optics[5] and catalysis[6].

TMD films are commonly prepared as an amorphous material. Tribological applications rely on a natural tendency of TMDs to crystallize during sliding. Catalysis applications might...