Wavefunction-Free Approach for Predicting Nonlinear Responses in Weyl Semimetals
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arXiv
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| Autori principali: | , , , , , , , , , , , , , , , , , |
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| Natura: | Preprint |
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2025
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| author | Yahyavi, Mohammad Belopolski, Ilya Jin, Yuanjun Zhao, Yilin Ni, Jinyang Wang, Naizhou Hung, Yi-Chun Cheng, Zi-Jia Cochran, Tyler A. Chang, Tay-Rong Gao, Wei-bo Xu, Su-Yang Yin, Jia-Xin Ma, Qiong Hossain, Md Shafayat Bansil, Arun Nagaosa, Naoto Chang, Guoqing |
| author_facet | Yahyavi, Mohammad Belopolski, Ilya Jin, Yuanjun Zhao, Yilin Ni, Jinyang Wang, Naizhou Hung, Yi-Chun Cheng, Zi-Jia Cochran, Tyler A. Chang, Tay-Rong Gao, Wei-bo Xu, Su-Yang Yin, Jia-Xin Ma, Qiong Hossain, Md Shafayat Bansil, Arun Nagaosa, Naoto Chang, Guoqing |
| contents | By sidestepping the intractable calculations of many-body wavefunctions, density functional theory (DFT) has revolutionized the prediction of ground states of materials. However, predicting nonlinear responses--critical for next-generation quantum devices--still relies heavily on explicit wavefunctions, limiting computational efficiency. In this letter, using the circular photogalvanic effect (CPGE) in Weyl semimetals as a representative example, we realize a 1000-fold computational speedup by eliminating the explicit dependence on wavefunctions. Our approach leverages the one-to-one correspondence between free parameters of Weyl fermions and the associated responses to obtain precise wavefunction-free formulations. Applying our methodology, we systematically investigated known Weyl semimetals and revealed that Ta$_3$S$_2$ exhibits photocurrents an order of magnitude greater than those observed in TaAs, with potential for an additional order-of-magnitude enhancement under strain. To further demonstrate the generality of our approach, we obtained a wavefunction-free formula for the Berry-curvature dipole in Weyl semimetals. Our work paves the way for substantially more efficient screening and optimization of nonlinear electromagnetic properties in topological quantum materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_09187 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Wavefunction-Free Approach for Predicting Nonlinear Responses in Weyl Semimetals Yahyavi, Mohammad Belopolski, Ilya Jin, Yuanjun Zhao, Yilin Ni, Jinyang Wang, Naizhou Hung, Yi-Chun Cheng, Zi-Jia Cochran, Tyler A. Chang, Tay-Rong Gao, Wei-bo Xu, Su-Yang Yin, Jia-Xin Ma, Qiong Hossain, Md Shafayat Bansil, Arun Nagaosa, Naoto Chang, Guoqing Materials Science By sidestepping the intractable calculations of many-body wavefunctions, density functional theory (DFT) has revolutionized the prediction of ground states of materials. However, predicting nonlinear responses--critical for next-generation quantum devices--still relies heavily on explicit wavefunctions, limiting computational efficiency. In this letter, using the circular photogalvanic effect (CPGE) in Weyl semimetals as a representative example, we realize a 1000-fold computational speedup by eliminating the explicit dependence on wavefunctions. Our approach leverages the one-to-one correspondence between free parameters of Weyl fermions and the associated responses to obtain precise wavefunction-free formulations. Applying our methodology, we systematically investigated known Weyl semimetals and revealed that Ta$_3$S$_2$ exhibits photocurrents an order of magnitude greater than those observed in TaAs, with potential for an additional order-of-magnitude enhancement under strain. To further demonstrate the generality of our approach, we obtained a wavefunction-free formula for the Berry-curvature dipole in Weyl semimetals. Our work paves the way for substantially more efficient screening and optimization of nonlinear electromagnetic properties in topological quantum materials. |
| title | Wavefunction-Free Approach for Predicting Nonlinear Responses in Weyl Semimetals |
| topic | Materials Science |
| url | https://arxiv.org/abs/2505.09187 |