This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure.
The researchers describe their quantum algorithm for first quantized simulation that accurately includes pseudopotentials.
They focus on the Goedecker-Tetter-Hutter pseudopotential, and despite its complicated form, they block encode the associated operator without significantly increasing the overall cost of quantum simulation. This is surprising since simulating the nuclear potential is much simpler without pseudopotentials, yet is still the bottleneck.
They also generalize prior methods to enable the simulation of materials with non-cubic unit cells, which requires nontrivial modifications.
Finally, they combine these techniques to estimate block-encoding costs for commercially relevant instances of heterogeneous catalysis (e.g. carbon monoxide adsorption) and compare to the quantum resources needed to simulate materials in second quantization.
They conclude that for computational cells with many particles, first quantization often requires meaningfully less spacetime volume.
npj Quantum Information, Published online: 19 December 2024; doi:10.1038/s41534-024-00896-9
