论文标题
量子计算机上的周期性波浪电子结构计算
Periodic Plane-Wave Electronic Structure Calculations on Quantum Computers
论文作者
论文摘要
定义虚拟空间的过程,以及使用完整的配置相互作用(FCI)模拟(FCI)模拟(FCI)模拟以及差异量子量量特征器(VQE)电路,已开发并证明了平面波第二量化的hamiltonians的周期性单电子和两电体积分。这项工作是针对新算法的周期系统的扩展,其中通过优化小型成对CI Hamiltonians的轨道生成虚拟空间,我们称其为相关性,优化了与缩写Covos的虚拟轨道。在此扩展过程中,第一个布里渊区的集成自动合并到两电子积分中。通过这些过程,我们已经能够得出仅包含几个轨道的虚拟空间,这些空间能够捕获大量相关性。本手稿中的重点是将用平面波基集计算的小分子与$γ$点的大型周期单元(包括图像)与带有附近单位细胞的平面波基集的结果进行比较。这种方法的结果是有希望的,因为我们能够在LIH分子的周期性和周期性结果之间获得良好的一致性。在Quantinuum H1-1量子计算机上进行的仿真能够产生出人意料的良好能量,在校正噪声时,将1 Covo Hamiltonian的FCI值重现为11 millihartree(6.9 kcal/mol)之内(6.9 kcal/mol)。
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and variational quantum eigensolver (VQE) circuits on Quantinuum's ion trap quantum computers accessed through Microsoft's Azure Quantum service. This work is an extension to periodic systems of a new class of algorithms in which the virtual spaces were generated by optimizing orbitals from small pairwise CI Hamiltonians, which we term as correlation optimized virtual orbitals with the abbreviation COVOs. In this extension, the integration of the first Brillouin zone is automatically incorporated into the two-electron integrals. With these procedures we have been able to derive virtual spaces, containing only a few orbitals, that were able to capture a significant amount of correlation. The focus in this manuscript is on comparing the simulations of small molecules calculated with plane-wave basis sets with large periodic unit cells at the $Γ$-point, including images, to results for plane-wave basis sets with aperiodic unit cells. The results for this approach were promising as we were able to obtain good agreement between periodic and aperiodic results for an LiH molecule. Simulations performed on the Quantinuum H1-1 quantum computer were able to produce surprisingly good energies, reproducing the FCI values for the 1 COVO Hamiltonian to within 11 milliHartree (6.9 kcal/mol), when corrected for noise.