论文标题

飞机波汉密尔顿人的量子求解器:通过优化成对相关性删除虚拟空间

Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations

论文作者

Bylaska, Eric J., Song, Duo, Bauman, Nicholas P., Kowalski, Karol, Claudino, Daniel, Humble, Travis S.

论文摘要

对于多体方法,例如MCSCF和CASSCF,其中一电子轨道的数量被优化并独立于所使用的基集,使用平面波基集没有问题。但是,对于当前在量子计算中使用的方法,例如选择配置相互作用(CI)和耦合群集(CC)方法,有必要拥有能够捕获系统中大量电子电子相关的虚拟空间。伪电势波波Hartree中的虚拟轨道 - 由于库仑的排斥而言,通常是散射状态,这些状态与填充的轨道非常弱相互作用。结果,很少有相关能量从中捕获。还尝试了从单电子操作员派生的虚拟空间的使用,尽管捕获了一些相关性,但数量很低。为了克服这些局限性,我们一直在开发新的算法类别来定义虚拟空间,通过优化小型成对CI Hamiltonians的轨道,我们将其称为相关性,优化了与缩写Covos的虚拟轨道。通过这些过程,我们已经能够得出仅包含少数轨道的虚拟空间,这些空间能够捕获大量相关性。此外,使用这些派生基集用于量子计算计算,以全体CI(FCI)的质量结果来计算,它们也可以用于其他多体方法中,包括CC和Møller-Plesset扰动理论,并为Pseudoptials Blane-Phance Plance-Phance Blane-Blane Basit Set方法打开了许多体型计算的门。对于H $ _2 $分子,对于FCI和FCI和量子模拟,我们能够与FCI/CC-PVTZ结果获得良好的一致性。

For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in quantum computing such as select configuration interaction (CI) and coupled cluster (CC) methods, it is necessary to have a virtual space that is able to capture a significant amount of electron-electron correlation in the system. The virtual orbitals in a pseudopotential plane-wave Hartree--Fock calculation, because of Coulomb repulsion, are often scattering states that interact very weakly with the filled orbitals. As a result, very little correlation energy is captured from them. The use of virtual spaces derived from the one-electron operators have also been tried, and while some correlation is captured, the amount is quite low. To overcome these limitations, we have been developing new classes of algorithms to define virtual spaces by optimizing orbitals from small pairwise CI Hamiltonians, which we term as correlation optimized virtual orbitals with the abbreviation COVOs. With these procedures we have been able to derive virtual spaces, containing only a few orbitals, that are able to capture a significant amount of correlation. Besides, using these derived basis sets for quantum computing calculations targeting full CI (FCI) quality-results, they can also be used in other many-body approaches, including CC and Møller--Plesset perturbation theories, and open up the door to many-body calculations for pseudopotential plane-wave basis set methods. For the H$_2$ molecule, we were able to obtain good agreement with FCI/cc-pVTZ results with just 4 virtual orbitals, for both FCI and quantum simulations.

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