Full-scale ab initio simulations of laser-driven atomistic dynamics
Abstract The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In the laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium states, making it extremely difficult and interesti...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-11-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-01168-4 |
| _version_ | 1797452139064197120 |
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| author | Qiyu Zeng Bo Chen Shen Zhang Dongdong Kang Han Wang Xiaoxiang Yu Jiayu Dai |
| author_facet | Qiyu Zeng Bo Chen Shen Zhang Dongdong Kang Han Wang Xiaoxiang Yu Jiayu Dai |
| author_sort | Qiyu Zeng |
| collection | DOAJ |
| description | Abstract The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In the laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium states, making it extremely difficult and interesting for both experimental measurements and theoretical methods. With the inclusion of laser-excited states, we extend an ab initio method into the direct simulations of whole laser-driven microscopic dynamics from solid to liquid. We construct the framework of combining the electron-temperature-dependent deep neural-network potential energy surface with a hybrid atomistic-continuum approach, controlling non-adiabatic energy exchange and atomistic dynamics, which enables consistent interpretation of experimental data. By large-scale ab initio simulations, we demonstrate that the nonthermal effects introduced by hot electrons play a dominant role in modulating the lattice dynamics, thermodynamic pathway, and structural transformation. We highlight that the present work provides a path to realistic computational studies of laser-driven processes, thus bridging the gap between experiments and simulations. |
| first_indexed | 2024-03-09T15:04:27Z |
| format | Article |
| id | doaj.art-ee801a591ea049c8bc3cf457289f0f86 |
| institution | Directory Open Access Journal |
| issn | 2057-3960 |
| language | English |
| last_indexed | 2024-03-09T15:04:27Z |
| publishDate | 2023-11-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj.art-ee801a591ea049c8bc3cf457289f0f862023-11-26T13:47:01ZengNature Portfolionpj Computational Materials2057-39602023-11-01911710.1038/s41524-023-01168-4Full-scale ab initio simulations of laser-driven atomistic dynamicsQiyu Zeng0Bo Chen1Shen Zhang2Dongdong Kang3Han Wang4Xiaoxiang Yu5Jiayu Dai6College of Science, National University of Defense TechnologyCollege of Science, National University of Defense TechnologyCollege of Science, National University of Defense TechnologyCollege of Science, National University of Defense TechnologyLaboratory of Computational Physics, Institute of Applied Physics and Computational MathematicsCollege of Science, National University of Defense TechnologyCollege of Science, National University of Defense TechnologyAbstract The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In the laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium states, making it extremely difficult and interesting for both experimental measurements and theoretical methods. With the inclusion of laser-excited states, we extend an ab initio method into the direct simulations of whole laser-driven microscopic dynamics from solid to liquid. We construct the framework of combining the electron-temperature-dependent deep neural-network potential energy surface with a hybrid atomistic-continuum approach, controlling non-adiabatic energy exchange and atomistic dynamics, which enables consistent interpretation of experimental data. By large-scale ab initio simulations, we demonstrate that the nonthermal effects introduced by hot electrons play a dominant role in modulating the lattice dynamics, thermodynamic pathway, and structural transformation. We highlight that the present work provides a path to realistic computational studies of laser-driven processes, thus bridging the gap between experiments and simulations.https://doi.org/10.1038/s41524-023-01168-4 |
| spellingShingle | Qiyu Zeng Bo Chen Shen Zhang Dongdong Kang Han Wang Xiaoxiang Yu Jiayu Dai Full-scale ab initio simulations of laser-driven atomistic dynamics npj Computational Materials |
| title | Full-scale ab initio simulations of laser-driven atomistic dynamics |
| title_full | Full-scale ab initio simulations of laser-driven atomistic dynamics |
| title_fullStr | Full-scale ab initio simulations of laser-driven atomistic dynamics |
| title_full_unstemmed | Full-scale ab initio simulations of laser-driven atomistic dynamics |
| title_short | Full-scale ab initio simulations of laser-driven atomistic dynamics |
| title_sort | full scale ab initio simulations of laser driven atomistic dynamics |
| url | https://doi.org/10.1038/s41524-023-01168-4 |
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