Комп’ютерне моделювання фізичних явищ і процесів у конденсованих системах: стан та перспективи розвитку: За матеріалами доповіді на засіданні Президії НАН України 19 квітня 2023 року
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 dyn...
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| Datum: | 2023 |
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| 1. Verfasser: | |
| Format: | Artikel |
| Sprache: | Ukrainian |
| Veröffentlicht: |
Видавничий дім "Академперіодика"
2023
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| Online Zugang: | https://nasu-periodicals.org.ua/index.php/visnyk/article/view/697 |
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| Назва журналу: | Visnyk of the National Academy of Sciences of Ukraine |
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Visnyk of the National Academy of Sciences of Ukraine| Zusammenfassung: | 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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