Revisiting semiconductor bulk hamiltonians using quantum computers

Abstract

With the advent of near-term quantum computers, the simulation of properties of solids using quantum algorithms becomes possible. By an adequate description of the system's Hamiltonian, variational methods enable to fetch the band structure and other fundamental properties as transition probabilities. Here, we use k$\cdot$p Hamiltonians to describe semiconductor structures of the III-V family and obtain their band structures using a state vector solver, a probabilistic simulator, and a real noisy-device simulator. The resulting band structures are in good agreement with the ones obtained by direct diagonalization of the Hamiltonian. Simulation times depend on the optimizer, circuit depth, and simulator used. Finally, with the optimized eigenstates, we convey the inter-band absorption probability, demonstrating the possibility of analyzing the fundamental properties of crystalline systems using quantum computers.

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