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Wave-Function-Free Approach for Predicting Nonlinear Responses in Weyl Semimetals
Mohammad Yahyavi1,2, Ilya Belopolski3, Yuanjun Jin1
1Nanyang Technological University, Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, 21 Nanyang Link 637371, Singapore.
Physical Review Letters
|February 16, 2026
Summary
We developed a new computational method to predict nonlinear responses in materials, achieving a 1000-fold speedup by removing the need for complex wave functions. This accelerates the discovery of novel quantum materials.
Area of Science:
- Condensed Matter Physics
- Quantum Materials Science
- Computational Materials Science
Background:
- Density functional theory (DFT) excels at predicting material ground states but struggles with nonlinear responses due to reliance on complex wave functions.
- Predicting nonlinear responses is crucial for developing next-generation quantum devices but is computationally intensive.
- Current methods for nonlinear response calculations are limited by computational efficiency, hindering materials discovery.
Purpose of the Study:
- To develop a computationally efficient method for predicting nonlinear responses in materials, specifically targeting topological quantum materials.
- To eliminate the explicit dependence on wave functions in nonlinear response calculations, enabling significant speedups.
- To demonstrate the method's applicability using the circular photogalvanic effect in Weyl semimetals.
Main Methods:
- Leveraged the one-to-one correspondence between Weyl fermion parameters and their responses.
- Developed precise wave-function-free formulations for calculating nonlinear responses.
- Applied the methodology to investigate photocurrents in known Weyl semimetals and derived a general formula for the Berry-curvature dipole.
Main Results:
- Achieved a 1000-fold computational speedup by eliminating explicit wave function dependence.
- Identified Ta3S2 as a Weyl semimetal with photocurrents an order of magnitude higher than TaAs.
- Showcased potential for further photocurrent enhancement in Ta3S2 under strain.
- Obtained a general wave-function-free formula for the Berry-curvature dipole in Weyl semimetals.
Conclusions:
- The developed wave-function-free approach significantly enhances computational efficiency for nonlinear response predictions.
- This methodology facilitates rapid screening and optimization of nonlinear electromagnetic properties in topological quantum materials.
- The findings pave the way for accelerated design and discovery of materials for advanced quantum devices.
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