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Quantum Chemistry
Quantum algorithms for density functional theory with minimal readout
arXiv
Authors: Yuansheng Zhao, Hirofumi Nishi, Taichi Kosugi, Satoshi Hirose, Hiroki Sakagami, Tatsuki Oikawa, Tatsuya Okayama, Yu-ichiro Matsushita
Year
2026
Paper ID
68099
Status
Preprint
Abstract Read
~2 min
Abstract Words
131
Citations
N/A
Abstract
While quantum computers have shown significant promise for electronic structure calculations, their potential to accelerate density functional theory (DFT) calculations remains unclear. In this work, we present a qubit-efficient encoding scheme for wavefunctions in Kohn--Sham (KS) DFT, together with a quantum algorithm that computes all occupied orbitals simultaneously. We further show that our algorithm is particularly well suited to the Harris functional, enabling the total energy to be evaluated with a potential exponential speedup over classical approaches by entirely avoiding the costly readout of the electronic density. In addition, we propose a second method for achieving self-consistent DFT calculations using multiple copies of the wavefunction, which likewise circumvents density readout. The applicability of our algorithms is demonstrated through several numerical examples, and their efficiency is compared with that of existing approaches.
Why This Paper Matters
- This paper contributes to the Quantum Chemistry research area in the Quantum Articles archive.
- It adds a 2026 reference point for readers tracking recent quantum research.
- While quantum computers have shown significant promise for electronic structure calculations, their potential to accelerate density functional theory (DFT) calculations remains...
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