Quantum computation of silicon electronic band structure

Abstract

Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers, even before the era of quantum computing fully arrives. Strong research efforts have been recently made to obtain minimal depth quantum circuits which could accurately represent chemical systems. Here, we show that unprecedented methods used in quantum chemistry, designed to simulate molecules on quantum processors, can be extended to calculate properties of periodic solids. In particular, we present minimal depth circuits implementing the variational quantum eigensolver algorithm and successfully use it to compute the band structure of silicon on a quantum machine for the first time. We are convinced that the presented quantum experiments performed on cloud-based platforms will stimulate more intense studies towards scalable electronic structure computation of advanced quantum materials.

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Cited by in corpus (15)

• Simulating Quantum Materials with Digital Quantum Computers
• A Quantum Algorithm to Calculate Band Structure at the EOM Level of Theory
• Simulating the electronic structure of spin defects on quantum computers
• Improved algorithms of quantum imaginary time evolution for ground and excited states of molecular systems
• Quantum hardware calculations of periodic systems with partition-measurement symmetry verification: simplified models of hydrogen chain and iron crystals
• Quantum simulations of Fermionic Hamiltonians with efficient encoding and ansatz schemes
• A systematic variational approach to band theory in a quantum computer
• Demonstrating Quantum Computation for Quasiparticle Band Structures
• Full Band Structure Calculation of Semiconducting Materials on a Noisy Quantum Processor
• Quantum computation of a quasiparticle band structure with the quantum-selected configuration interaction
• Revisiting semiconductor bulk hamiltonians using quantum computers
• Qubit frugal entanglement determination with the deep multi-scale entanglement renormalization ansatz
• Moments-based quantum computation of the electric dipole moment of molecular systems
• Hybrid Quantum-Classical Clustering for Preparing a Prior Distribution of Eigenspectrum
• A variational quantum eigensolver tailored to multi-band tight-binding simulations of electronic structures