A note on large-scale quantum chemistry on quantum computers: the case of a molecule with half-Möbius topology

Quantum chemistry calculations have been successfully performed on a molecule with half-Möbius topology using superconducting quantum processors, marking a significant milestone in the field¹. The calculations were made possible by the implementation of SqDRIFT, a randomized sample-based Krylov quantum diagonalization algorithm, which enabled reliable quantum simulations on active spaces corresponding to 36 orbitals and 72 qubits. This achievement extends previous studies and demonstrates the potential of quantum computing in simulating complex molecular systems. The half-Möbius topology, originally introduced by Rončević et al, presents a unique challenge for quantum simulations, and the successful calculation of its electronic properties is a notable breakthrough. The use of SqDRIFT algorithm has shown promise in overcoming the limitations of traditional quantum simulation methods, allowing for more accurate and efficient calculations. This development matters to practitioners in the field of quantum chemistry, as it opens up new possibilities for simulating complex molecular systems and advancing our understanding of quantum mechanics.