Pseudopotential implementation for real-space first-quantized dynamics

Develop and implement pseudopotentials within the presented first-quantized real-space grid framework for pre-Born–Oppenheimer molecular dynamics, in order to decrease electron counts, relax grid spacings, diminish block-encoding 1-norms, and incorporate relativistic effects for heavier elements, likely by adapting pseudoions machinery analogous to da Jornada et al. (2025).

Background

The algorithm in this work treats all electrons and nuclei explicitly on a real-space grid, which can demand many qubits and a large block-encoding 1-norm, especially for heavier elements.

The authors point out that pseudopotentials could reduce resource requirements by effectively decreasing the number of explicitly simulated electrons and permitting coarser grids, while also capturing relativistic effects for heavier atoms. They state that implementing pseudopotentials in their real-space framework is left for future work and suggest that techniques from prior pseudoions implementations in plane-wave contexts could be adapted.

References

Note that the addition of pseudopotentials could alleviate qubit requirements by both decreasing electron counts and relaxing grid spacings, while diminishing 1-norms and including relativistic effects for heavier elements. This is left as future work, where we expect large portions of the required machinery to be similar to the pseudoions implementations from Ref. while working on a real-space grid.

— Efficient Simulation of Pre-Born-Oppenheimer Dynamics on a Quantum Computer  (2602.11272 - Pocrnic et al., 11 Feb 2026) in Section 4 (Application/Discussion)