Quantum simulation of battery materials using ionic pseudopotentials

Understand

Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons.

• Modeling fewer electrons explicitly results in a reduction in the number of plane waves needed to accurately represent the states of a system.
• In this work, we introduce a quantum algorithm that uses pseudopotentials to reduce the cost of simulating periodic materials on a quantum computer.
• We use a qubitization-based quantum phase estimation algorithm that employs a first-quantization representation of the Hamiltonian in a plane-wave basis.