Quantum algorithms for density functional theory with minimal readout

• URL: http://arxiv.org/abs/2605.29774v1
• Date: Thu, 28 May 2026 11:19:49 GMT
• Title: Quantum algorithms for density functional theory with minimal readout
• Abstract summary: We present a qubit-efficient encoding scheme for wavefunctions in Kohn-Sham DFT, together with a quantum algorithm that computes all occupied orbitals simultaneously.<n>Our algorithm is particularly well suited to the Harris functional, enabling the total energy to be evaluated with a potential exponential speedup.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• 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.

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