Quantum-Computing Self-Consistent Kohn-Sham DFT: Plane-Wave-Orthonormalized Orbitals with a Dual-Basis Quantum Eigensolver
quant-ph, physics.chem-ph, physics.comp-ph
Submitted: 2026-09-27
Updated: 2026-09-27
Code: https://github.com/qiskit-community/qiskit-ionq
Terminology
Sources
- The theory of variational hybrid quantum-classical algorithms
- Low Depth Quantum Simulation of Electronic Structure
- Quantum Simulation of Chemistry with Sublinear Scaling in Basis Size
- Fault-Tolerant Quantum Simulations of Chemistry in First Quantization
- Quantum Simulation of Realistic Materials in First Quantization Using Non-local Pseudopotentials
- Quantum Simulations of Chemistry in First Quantization with any Basis Set
- Quantum Computation of Electronic Structure with Projector Augmented-Wave Method and Plane Wave Basis Set
- A Method to Calculate Correlation for Density Functional Theory on a Quantum Processor
- Density functionals and Kohn-Sham potentials with minimal wavefunction preparations on a quantum computer
- Enhancing density functional theory using the variational quantum eigensolver
- Quantum computation of silicon electronic band structure
- A systematic variational approach to band theory in a quantum computer
- Implementation of the Density-functional Theory on Quantum Computers with Linear Scaling with respect to the Number of Atoms
- Toward Density Functional Theory on Quantum Computers?
- Subspace-search variational quantum eigensolver for excited states
- Sequential minimal optimization for quantum-classical hybrid algorithms
- Structure optimization for parameterized quantum circuits
- General parameter-shift rules for quantum gradients
- Variational Quantum Computation of Excited States
- Supercell technique for total-energy calculations of finite charged and polar systems
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