Fault-tolerant quantum simulation of materials using Bloch orbitals

Understand

The simulation of chemistry is among the most promising applications of quantum computing.

• However, most prior work exploring algorithms for block-encoding, time-evolving, and sampling in the eigenbasis of electronic structure Hamiltonians has either focused on modeling finite-sized systems, or has required a large number of plane wave basis functions.
• In this work, we extend methods for quantum simulation with Bloch orbitals constructed from symmetry-adapted atom-centered orbitals so that one can model periodic \textit{ab initio} Hamiltonians using only a modest number of basis functions.
• We focus on adapting existing algorithms based on combining qubitization with tensor factorizations of the Coulomb operator.