Quantum simulation of material-specific Hubbard models with alkaline-earth atoms

Abstract

A long-term goal of quantum simulation is to faithfully reproduce the low-energy Hamiltonians of correlated quantum materials, establishing a direct connection between solid-state experiment, electronic-structure theory, and programmable many-body systems. Here, we introduce an integrated quantum-simulation architecture based on fermionic alkaline-earth atoms that enables programmable control over the key ingredients of multi-orbital material Hamiltonians. Long-lived clock states encode synthetic orbitals, their differential polarizabilities generate orbital-selective tunneling, and contact interactions provide multi-orbital Hubbard and Hund couplings. Spatially structured coherent driving on the ultra-narrow clock transition further realizes symmetry-selective inter-orbital hybridization, while the clock detuning independently controls orbital energy offsets. In this way, the spatial symmetries of solid-state orbitals can be encoded directly into the effective Hamiltonian, even though the atoms themselves remain in conventional $s$-wave Wannier orbitals of the lowest optical-lattice bands. We demonstrate the resulting integrated control using the four-band low-energy Hamiltonian of the bilayer nickelate La$_3$Ni$_2$O$_7$ as a demanding benchmark. Self-consistent calculations show that the microscopic parameters obtained from first-principles modeling can be reproduced within a single experimentally accessible lattice configuration and independently programmed over substantial parameter ranges. Our results establish a general route for translating material-derived multi-orbital Hamiltonians into programmable ultracold-atom quantum simulators.