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| Main Authors: | , , , , , |
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| Format: | Preprint |
| Published: |
2023
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2308.09782 |
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| _version_ | 1866909207980146688 |
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| author | Xu, Qiang Del Ben, Mauro Okyay, Mahmut Sait Choi, Min Ibrahim, Khaled Z. Wong, Bryan M. |
| author_facet | Xu, Qiang Del Ben, Mauro Okyay, Mahmut Sait Choi, Min Ibrahim, Khaled Z. Wong, Bryan M. |
| contents | We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://dftbplus.org) for probing electronic excitations in large, condensed matter systems. Our VG-rtTDDFTB approach enables real-time electron dynamics simulations of large, periodic, condensed matter systems containing thousands of atoms with a favorable computational scaling as a function of system size. We provide computational details and benchmark calculations to demonstrate its accuracy and computational parallelizability on a variety of large material systems. As a representative example, we calculate laser-induced electron dynamics in a 512-atom amorphous silicon supercell to highlight the large periodic systems that can be examined with our implementation. Taken together, our VG-rtTDDFTB approach enables new electron dynamics simulations of complex systems that require large periodic supercells, such as crystal defects, complex surfaces, nanowires, and amorphous materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2308_09782 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Velocity-gauge real-time time-dependent density functional tight-binding for large-scale condensed matter systems Xu, Qiang Del Ben, Mauro Okyay, Mahmut Sait Choi, Min Ibrahim, Khaled Z. Wong, Bryan M. Mesoscale and Nanoscale Physics Computational Physics We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://dftbplus.org) for probing electronic excitations in large, condensed matter systems. Our VG-rtTDDFTB approach enables real-time electron dynamics simulations of large, periodic, condensed matter systems containing thousands of atoms with a favorable computational scaling as a function of system size. We provide computational details and benchmark calculations to demonstrate its accuracy and computational parallelizability on a variety of large material systems. As a representative example, we calculate laser-induced electron dynamics in a 512-atom amorphous silicon supercell to highlight the large periodic systems that can be examined with our implementation. Taken together, our VG-rtTDDFTB approach enables new electron dynamics simulations of complex systems that require large periodic supercells, such as crystal defects, complex surfaces, nanowires, and amorphous materials. |
| title | Velocity-gauge real-time time-dependent density functional tight-binding for large-scale condensed matter systems |
| topic | Mesoscale and Nanoscale Physics Computational Physics |
| url | https://arxiv.org/abs/2308.09782 |