Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension

arXiv:2507.20583 · quant-ph, physics.chem-ph · Submitted 2025-07-28 · Read on arXiv

quant-ph, physics.chem-ph

Submitted: 2025-07-28

Updated: 2026-10-06

Project page: http://people

Terminology

• Accuracy — 13× in this paper · explained in 1 episode
• Block Encoding — 10× in this paper · explained in 4 episodes
• Quantization — 8× in this paper · explained in 12 episodes
• Chebyshev Polynomials — 6× in this paper · explained in 2 episodes
• Benchmark — 3× in this paper · explained in 2 episodes
• Core — 3× in this paper · explained in 2 episodes
• Hilbert Space — 3× in this paper · explained in 2 episodes
• Sparsity — 3× in this paper · explained in 4 episodes
• Ab Initio — 2× in this paper · explained in 1 episode
• Density Functional Theory — 2× in this paper
• Density Functional Theory (DFT) — 2× in this paper · explained in 2 episodes
• Hermitian Quantum Phase Estimation — 2× in this paper
• Quantum Circuits — 2× in this paper · explained in 2 episodes
• Quantum Phase Estimation (QPE) — 2× in this paper · explained in 3 episodes
• Query Complexity — 2× in this paper · explained in 2 episodes
• APEX — 1× in this paper · explained in 1 episode
• Adam — 1× in this paper · explained in 2 episodes
• Ancilla Qubits — 1× in this paper · explained in 1 episode
• Clustering — 1× in this paper · explained in 2 episodes
• Computational overhead — 1× in this paper · explained in 2 episodes
• DFT Calculations — 1× in this paper · explained in 2 episodes
• Effective Hamiltonian — 1× in this paper · explained in 2 episodes
• Robustness — 1× in this paper · explained in 5 episodes

Sources

• Quantum measurements and the Abelian Stabilizer Problem
• Improving the accuracy of quantum computational chemistry using the transcorrelated method
• Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices
• Initial state preparation for quantum chemistry on quantum computers
• Generalized Quantum Singular Value Transformation

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