2025/05/14 by Mohammad Yahyavi, Yahyavi, Mohammad, Ilya Belopolski +32
Engineering · Mathematics · Physics and Astronomy · #FOS: Physical sciences #Intermetallics and Advanced Alloy Properties #Materials Science (cond-mat.mtrl-sci) #Optical and Acousto-Optic Technologies #Spectral Theory in Mathematical Physics
paper · pdf · doi:10.48550/arxiv.2505.09187
openalex publication_date 2025/05/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
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 Ta3S2 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.