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Theoretical Insights into Ultrafast Dynamics in Quantum Materials
- Ultrafast Science Vol. 1, Issue 4, (2021)
- Affiliations：
a Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, Chinab School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100190, Chinac Songshan Lake Materials Laboratory,Guangdong,Dongguan,China,523808
- Author bio：
- Funds：National Key Research and Development Program of China (No. 2016YFA0300902), National Natural Science Foundation of China (Nos. 12025407, 91850120, 11774396, and 11934003), and “Strategic Priority Research Program (B)” of Chinese Academy of Sciences (Grant No. XDB330301). M.G. acknowledges support from the China Postdoctoral Science Foundation (Grant No. 2021M693369).
DOI：10.34133/2022/9767251
CLC：Published：2021，
- Accepted：
Scan QR Code
Mengxue Guan, Daqiang Chen, Shiqi Hu, Hui Zhao, Peiwei You, Sheng Meng. 2021: Theoretical Insights into Ultrafast Dynamics in Quantum Materials. 超快科学, 2021(4).
Mengxue Guan, Daqiang Chen, Shiqi Hu, Hui Zhao, Peiwei You, Sheng Meng. 2021: Theoretical Insights into Ultrafast Dynamics in Quantum Materials. Ultrafast Science, 2021(4).
Mengxue Guan, Daqiang Chen, Shiqi Hu, Hui Zhao, Peiwei You, Sheng Meng. 2021: Theoretical Insights into Ultrafast Dynamics in Quantum Materials. 超快科学, 2021(4). DOI： 10.34133/2022/9767251
Mengxue Guan, Daqiang Chen, Shiqi Hu, Hui Zhao, Peiwei You, Sheng Meng. 2021: Theoretical Insights into Ultrafast Dynamics in Quantum Materials. Ultrafast Science, 2021(4). DOI： 10.34133/2022/9767251
摘要
The last few decades have witnessed the extraordinary advances in theoretical and experimental tools
which have enabled the manipulation and monitoring of ultrafast dynamics with high precisions. For modeling dynamical responses beyond the perturbative regime
computational methods based on time-dependent density functional theory (TDDFT) are the optimal choices. Here
we introduce TDAP (time-dependent ab initio propagation)
a first-principle approach that is aimed at providing robust dynamic simulations of light-induced
highly nonlinear phenomena by real-time calculation of combined photonic
electronic
and ionic quantum mechanical effects within a TDDFT framework. We review the implementation of real-time TDDFT with numerical atomic orbital formalisms
which has enabled high-accuracy
large-scale simulations with moderate computational cost. The newly added features
i.e.
the time-dependent electric field gauges and controllable ionic motion make the method especially suitable for investigating ultrafast electron-nuclear dynamics in complex periodic and semiperiodic systems. An overview of the capabilities of this first-principle method is provided by showcasing several representative applications including high-harmonic generation
tunable phase transitions
and new emergent states of matter. The method demonstrates a great potential in obtaining a predictive and comprehensive understanding of quantum dynamics and interactions in a wide range of materials at the atomic and attosecond space-time scale.
Abstract
The last few decades have witnessed the extraordinary advances in theoretical and experimental tools
which have enabled the manipulation and monitoring of ultrafast dynamics with high precisions. For modeling dynamical responses beyond the perturbative regime
computational methods based on time-dependent density functional theory (TDDFT) are the optimal choices. Here
we introduce TDAP (time-dependent ab initio propagation)
a first-principle approach that is aimed at providing robust dynamic simulations of light-induced
highly nonlinear phenomena by real-time calculation of combined photonic
electronic
and ionic quantum mechanical effects within a TDDFT framework. We review the implementation of real-time TDDFT with numerical atomic orbital formalisms
which has enabled high-accuracy
large-scale simulations with moderate computational cost. The newly added features
i.e.
the time-dependent electric field gauges and controllable ionic motion make the method especially suitable for investigating ultrafast electron-nuclear dynamics in complex periodic and semiperiodic systems. An overview of the capabilities of this first-principle method is provided by showcasing several representative applications including high-harmonic generation
tunable phase transitions
and new emergent states of matter. The method demonstrates a great potential in obtaining a predictive and comprehensive understanding of quantum dynamics and interactions in a wide range of materials at the atomic and attosecond space-time scale.
关键词
Keywords
references
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