Technical review: Time-dependent density functional theory for attosecond physics ranging from gas-phase to solids
Abstract First-principles electron dynamics calculations can be applied in the investigation of a wide range of ultrafast phenomena in attosecond physics. They offer unique microscopic insight into light-induced ultrafast phenomena in both gas and condensed phases of matter, and thus, they are a pow...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-07-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01715-1 |
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| _version_ | 1849331879446052864 |
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| author | Shunsuke A. Sato Hannes Hübener Umberto De Giovannini Angel Rubio |
| author_facet | Shunsuke A. Sato Hannes Hübener Umberto De Giovannini Angel Rubio |
| author_sort | Shunsuke A. Sato |
| collection | DOAJ |
| description | Abstract First-principles electron dynamics calculations can be applied in the investigation of a wide range of ultrafast phenomena in attosecond physics. They offer unique microscopic insight into light-induced ultrafast phenomena in both gas and condensed phases of matter, and thus, they are a powerful tool to develop our understanding of the physics of attosecond phenomena. We specifically review techniques employing time-dependent density functional theory (TDDFT) for investigating attosecond and strong-field phenomena. First, we describe this theoretical framework that enables the modeling of perturbative and non-perturbative electron dynamics in materials, including atoms, molecules, and solids. We then discuss its application to attosecond experiments, focusing on the reconstruction of attosecond beating by interference of two-photon transitions (RABBIT) measurements. We also briefly review first-principles calculations of optical properties of solids with TDDFT in the linear response regime and their extension to calculations of transient optical properties of solids in non-equilibrium phases, by simulating experimental pump-probe setups. We further demonstrate the application of TDDFT simulation to high-order harmonic generation in solids. First-principles calculations have predictive power, and hence they can be utilized to design future experiments to explore non-equilibrium and nonlinear ultrafast phenomena in matter and characterize and control metastable light-induced quantum states. |
| format | Article |
| id | doaj-art-3d2ef240dcb4495285e94d1b62d7bc28 |
| institution | Kabale University |
| issn | 2057-3960 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-3d2ef240dcb4495285e94d1b62d7bc282025-08-20T03:46:23ZengNature Portfolionpj Computational Materials2057-39602025-07-0111111110.1038/s41524-025-01715-1Technical review: Time-dependent density functional theory for attosecond physics ranging from gas-phase to solidsShunsuke A. Sato0Hannes Hübener1Umberto De Giovannini2Angel Rubio3Department of Physics, Tohoku UniversityMax Planck Institute for the Structure and Dynamics of Matter and Center for Free Electron Laser ScienceMax Planck Institute for the Structure and Dynamics of Matter and Center for Free Electron Laser ScienceMax Planck Institute for the Structure and Dynamics of Matter and Center for Free Electron Laser ScienceAbstract First-principles electron dynamics calculations can be applied in the investigation of a wide range of ultrafast phenomena in attosecond physics. They offer unique microscopic insight into light-induced ultrafast phenomena in both gas and condensed phases of matter, and thus, they are a powerful tool to develop our understanding of the physics of attosecond phenomena. We specifically review techniques employing time-dependent density functional theory (TDDFT) for investigating attosecond and strong-field phenomena. First, we describe this theoretical framework that enables the modeling of perturbative and non-perturbative electron dynamics in materials, including atoms, molecules, and solids. We then discuss its application to attosecond experiments, focusing on the reconstruction of attosecond beating by interference of two-photon transitions (RABBIT) measurements. We also briefly review first-principles calculations of optical properties of solids with TDDFT in the linear response regime and their extension to calculations of transient optical properties of solids in non-equilibrium phases, by simulating experimental pump-probe setups. We further demonstrate the application of TDDFT simulation to high-order harmonic generation in solids. First-principles calculations have predictive power, and hence they can be utilized to design future experiments to explore non-equilibrium and nonlinear ultrafast phenomena in matter and characterize and control metastable light-induced quantum states.https://doi.org/10.1038/s41524-025-01715-1 |
| spellingShingle | Shunsuke A. Sato Hannes Hübener Umberto De Giovannini Angel Rubio Technical review: Time-dependent density functional theory for attosecond physics ranging from gas-phase to solids npj Computational Materials |
| title | Technical review: Time-dependent density functional theory for attosecond physics ranging from gas-phase to solids |
| title_full | Technical review: Time-dependent density functional theory for attosecond physics ranging from gas-phase to solids |
| title_fullStr | Technical review: Time-dependent density functional theory for attosecond physics ranging from gas-phase to solids |
| title_full_unstemmed | Technical review: Time-dependent density functional theory for attosecond physics ranging from gas-phase to solids |
| title_short | Technical review: Time-dependent density functional theory for attosecond physics ranging from gas-phase to solids |
| title_sort | technical review time dependent density functional theory for attosecond physics ranging from gas phase to solids |
| url | https://doi.org/10.1038/s41524-025-01715-1 |
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