Quantum-Computing Self-Consistent Kohn-Sham DFT: Plane-Wave-Orthonormalized Orbitals with a Dual-Basis Quantum Eigensolver
Abstract
We present a first-quantization, all-electron, full-potential Kohn-Sham density functional theory method for quantum computers, based on a classically optimized quantum-circuit eigensolver for the self-consistent field (SCF) eigenproblems in any orthonormal basis. The plane-wave-orthonormalized-orbital (PWOO) basis combines plane waves with atomic orbitals (AOs) orthonormalized against them and one another. The eigensolver has a dual-basis form: after full-basis bootstrap steps, it solves each SCF step in a contracted basis of K functions (⌈log2 K⌉ qubits), updated in the full basis when the residual outside it exceeds a threshold. For an H8 chain (SVWN, K=8), the state-vector-emulated SCF agrees with classical calculations within 0.02 mHa for 32768 plane waves and PWOO bases up to cc-pVTZ; contraction changes these PWOO energies by at most 5.7 μHa. With emulated shot noise, the STO-3G PWOO SCF converges near the noise-free fixed point. On IonQ Forte-1, three-qubit-register readout reproduces the noise-free PWOO-AO energy difference within one standard deviation.
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BibTeX
@misc{calderin2026quantumcomputing,
title = {{Quantum-Computing Self-Consistent Kohn-Sham DFT: Plane-Wave-Orthonormalized Orbitals with a Dual-Basis Quantum Eigensolver}},
author = {Lazaro Calderin},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.33934},
eprint = {2609.33934},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.33934},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Quantum-Computing Self-Consistent Kohn-Sham DFT: Plane-Wave-Orthonormalized Orbitals with a Dual-Basis Quantum Eigensolver
AU - Lazaro Calderin
PY - 2026
DA - 2026/09/27
PB - arXiv
DO - 10.48550/arxiv.2609.33934
UR - https://arxiv.org/abs/2609.33934
AB - We present a first-quantization, all-electron, full-potential Kohn-Sham density functional theory method for quantum computers, based on a classically optimized quantum-circuit eigensolver for the self-consistent field (SCF) eigenproblems in any orthonormal basis. The plane-wave-orthonormalized-orbital (PWOO) basis combines plane waves with atomic orbitals (AOs) orthonormalized against them and one another. The eigensolver has a dual-basis form: after full-basis bootstrap steps, it solves each SCF step in a contracted basis of K functions (⌈log_2 K⌉ qubits), updated in the full basis when the residual outside it exceeds a threshold. For an H_8 chain (SVWN, K=8), the state-vector-emulated SCF agrees with classical calculations within 0.02 mHa for 32768 plane waves and PWOO bases up to cc-pVTZ; contraction changes these PWOO energies by at most 5.7 μHa. With emulated shot noise, the STO-3G PWOO SCF converges near the noise-free fixed point. On IonQ Forte-1, three-qubit-register readout reproduces the noise-free PWOO-AO energy difference within one standard deviation.
ER -