Computer simulations of physical phenomena and processes in condensed matter: current state and perspectives
According to the materials of scientific report at the meeting of the Presidium of NAS of Ukraine, April 19, 2023
DOI:
https://doi.org/10.15407/visn2023.07.029Abstract
The report presents the current state and perspectives of atomistic computer simulations of physical-chemical processes. The main focus is on results, obtained at the Institute for Condensed Matter Physics of NASU by making use of original algorithms, methods of classical and ab initio molecular dynamics with explicit account for electronic subsystem. The perspectives of atomistic computer simulations are connected with the new “machine learning” approach, which allows to simulate huge systems of atomic particles with ab initio precision. Applications of atomistic computer simulations cover a wide range of physical phenomena, chemical reactions and biophysical processes, that allows to estimate their microscopic mechanisms on atomic level.
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