Fault tolerant computation of the static structure factor and finite size effects

Engineering notes

Engineering notes will be added by the Power for Solar editorial team.

Chinese explanation / 中文解读

中文解读待补充：本站会优先为光伏效率、钙钛矿太阳能电池、储能技术、太阳能热利用、BIPV、并网技术等高价值论文补充中文说明。

Original abstract

Fault-tolerant quantum algorithms offer a promising pathway for estimating the ground-state energies of periodic materials that are beyond the practical reach of classical electronic-structure methods. A remaining challenge is finite-size mitigation: quantum algorithms evaluate a finite supercell or finite Brillouin-zone mesh, while materials properties are defined in the thermodynamic limit. In this work we develop a quantum post-processing strategy for the leading two-body finite-size correction. After one-body shell effects are reduced by twist averaging, the dominant residual error is controlled by long-wavelength density fluctuations, which are encoded in the small-momentum static structure factor $S(q)$. We formulate the corresponding operator in a Bloch-orbital basis, construct its block encoding through the density operator, and estimate its ground-state expectation value using an amplified Hadamard test. We also introduce adaptive global and local binary search procedures for identifying the infrared fitting window used to reconstruct the two-body finite size error correction. The resulting cost remains subleading relative to the main ground-state energy estimation routine: the structure-factor correction has leading $\tilde{O}(N_bN_k)^3$ dependence on the Bloch-orbital basis size, avoids the large plane-wave prefactor of full Hamiltonian simulation, and requires only $\tilde{O}(N_bN_k)$ logical qubits. This provides a fault-tolerant alternative to down-sampling, replacing repeated energy calculations on larger cells with targeted measurements of the infrared density correlations that control the finite-size effects.

Links and sources

• Official / arXiv page
• PDF from original source

Comments