RMC-8(+1) Conference, Budapest

Session

Sa2

23 Sept 2023, 11:00

room 103 (Central European University, CEU Nador 15 Campus (Budapest, Hungary))

95. A generalized scheme for characterizing orientational correlations in condensed phases of high symmetry molecules: SF₆ and C₆₀

Laszlo Temleitner (Wigner Research Centre for Physics)

23/09/2023, 11:00

Talks

The orientational correlation scheme introduced earlier for tetrahedral molecules [R. Rey, J. Chem. Phys., 126 (2007) 164506] is extended [L. Temleitner, J. Mol. Liq., 341 (2021) 116916.] for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given orientation of a pair of tetrahedral molecules is characterized...

43. Probing NiO lattice dynamics by X-ray absorbtion spectroscopy combined with reverse Monte Carlo method

Julija Lukasevica (Institute of Solid State Physics, University of Latvia, Latvia)

23/09/2023, 11:30

Lattice dynamics of bulk NiO was studied at seven temperatures from 10 K to 300 K using the Ni K-edge X-ray absorption spectroscopy combined with the reverse Monte Carlo simulations. Lattice dynamics calculations with empirical potential were also performed for comparison. The potential model was validated by comparing the experimental Ni K-edge extended X-ray absorption fine structure (EXAFS)...

40. Machine learning assisted reverse Monte Carlo modeling for neutron total scattering data

Yuanpeng Zhang (ORNL)

23/09/2023, 12:00

Talks

In the area of atomic-level structure modeling, there are two well known parallel problems. The theory driven modeling usually cannot fully account for the disorder of practical system and therefore may fail to reproduce the complete picture of structure model as observed experimentally. The data driven approach tries to derive the structural model from the experimental data in a reverse...

79. Closing

Laszlo Pusztai (Wigner RCP)

23/09/2023, 12:30

... take away message ...