Wavefunction-Free Approach for Predicting Nonlinear Responses in Weyl Semimetals

Abstract

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.

Accepted for publication in Physical Review Letters

References in corpus (51)

• Topological Insulators
• Topological insulators and superconductors
• Berry Phase Effects on Electronic Properties
• Weyl and Dirac Semimetals in Three Dimensional Solids
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Experimental Observation of the Quantum Anomalous Hall Effect in a Magnetic Topological Insulator
• Discovery of a Weyl Fermion Semimetal and Topological Fermi Arcs
• Type-II Weyl Semimetals
• Maximally-localized Wannier functions for entangled energy bands
• Experimental discovery of Weyl semimetal TaAs
• Topological quantum chemistry
• Colloquium: Topological Band Theory
• Theoretical Discovery/Prediction: Weyl Semimetal states in the TaAs material (TaAs, NbAs, NbP, TaP) class
• Weyl semimetal phase in non-centrosymmetric transition metal monophosphides
• Quantum nonlinear Hall effect induced by Berry curvature dipole in time-reversal invariant materials
• The (High Quality) Topological Materials In The World
• Catalogue of Topological Electronic Materials
• Towards ideal topological materials: Comprehensive database searches using symmetry indicators
• Observation of the nonlinear Hall effect under time reversal symmetric conditions
• Quantized circular photogalvanic effect in Weyl semimetals
• Control over topological insulator photocurrents with light polarization
• Topological nature of nonlinear optical effects in solids
• Giant anisotropic nonlinear optical response in transition metal monopnictide Weyl semimetals
• Topological quantum properties of chiral crystals
• MoTe2: A Type-II Weyl Topological Metal
• Direct optical detection of Weyl fermion chirality in a topological semimetal
• Colossal Bulk Photovoltaic Effect in a Weyl Semimetal
• Large Fermi Arcs in Unconventional Weyl Semimetal RhSi
• Nonlinear Hall Effects
• Photocurrents in Weyl semimetals
• Berry Curvature Enhanced Nonlinear Photogalvanic Response of Type-II Weyl Cone
• Quantum metric nonlinear Hall effect in a topological antiferromagnetic heterostructure
• Light-induced emergent phenomena in 2D materials and topological materials
• Quantum metric-induced nonlinear transport in a topological antiferromagnet
• Confinement-induced Berry phase and helicity-dependent photocurrents
• Low-frequency divergence and quantum geometry of the bulk photovoltaic effect in topological semimetals
• TaIrTe4 a ternary Type-II Weyl semi-metal
• Observation of Topological Photocurrents in the Chiral Weyl Semimetal RhSi
• Weyl, Dirac and high-fold chiral fermions in topological quantum materials
• Theoretical prediction of magnetic and noncentrosymmetric Weyl fermion semimetal states in the R-Al-X family of compounds (R=rare earth, Al=aluminium, X=Si, Ge)
• Robust Type-II Weyl Semimetal Phase in Transition Metal Diphosphides XP${}_2$ (X = Mo, W)
• Topology and geometry under the nonlinear electromagnetic spotlight
• Giant topological longitudinal circular photo-galvanic effect in the chiral multifold semimetal CoSi
• Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites
• Experimental realization of type-II Weyl state in non-centrosymmetric TaIrTe${}_4$
• Terahertz detection based on nonlinear Hall effect without magnetic field
• Giant $c$-axis nonlinear anomalous Hall effect in T${}_d$-MoTe${}_2$ and WTe${}_2$
• Difference frequency generation in topological semimetals
• Observation of Weyl fermions in a magnetic non-centrosymmetric crystal
• Quantized Integrated Shift Effect in Multigap Topological Phases
• Stable Weyl points, trivial surface states and particle-hole compensation in WP2