Quantum Computers Sidestep Costly Data Readout for Faster Materials Modelling

A new quantum algorithm sharply accelerates density functional theory (DFT) calculations and overcomes limitations in electronic structure modelling. Yuansheng Zhao and colleagues from Quemix Inc, Honda R&D Co, The University of Tokyo, National Institutes for Quantum Science and Technology (QST) and Quantum Materials and Applications Research Centre, present a qubit-efficient encoding scheme alongside a quantum algorithm capable of simultaneously computing all occupied orbitals. Their approach circumvents the computationally expensive process of reading out the electronic density, potentially offering an exponential speedup when applied to the Harris functional and enabling self-consistent DFT calculations without density readout. These findings represent a key step towards realising the full potential of quantum computers for materials science and quantum chemistry. A reduction in computational cost for Kohn-Sham…