论文标题
量子计算机上的局部量子化学
Localized Quantum Chemistry on Quantum Computers
论文作者
论文摘要
大型,密切相关的系统的量子化学计算通常受到与系统大小成倍扩展的计算成本的限制。专为量子计算机设计的量子算法可以减轻这种情况,但是对于当今的量子设备而言,所需的资源仍然太大。在这里,我们提出了一种量子算法,该算法结合了化学系统与量子相估计(QPE)和变异统一耦合群集单打和双打(UCCSD)的定位,以计算其基态能量。 Our algorithm, termed "local active space unitary coupled cluster" (LAS-UCC), scales linearly with system size for certain geometries, providing a polynomial reduction in the total number of gates compared with QPE, while providing accuracy above that of the variational quantum eigensolver using the UCCSD ansatz and also above that of the classical local active space self-consistent field.通过分离(h $ _2 $)$ _ 2 $分解为两个h $ _2 $分子,并通过跨二烯中的两个双债券进行分化(h $ _2 $)$ _ 2 $来证明LAS-UCC的准确性,并提供了最多20 h $ _2 $ molecules的线性链条。
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can alleviate this, but the resources required are still too large for today's quantum devices. Here we present a quantum algorithm that combines a localization of multireference wave functions of chemical systems with quantum phase estimation (QPE) and variational unitary coupled cluster singles and doubles (UCCSD) to compute their ground state energy. Our algorithm, termed "local active space unitary coupled cluster" (LAS-UCC), scales linearly with system size for certain geometries, providing a polynomial reduction in the total number of gates compared with QPE, while providing accuracy above that of the variational quantum eigensolver using the UCCSD ansatz and also above that of the classical local active space self-consistent field. The accuracy of LAS-UCC is demonstrated by dissociating (H$_2$)$_2$ into two H$_2$ molecules and by breaking the two double bonds in trans-butadiene and resources estimates are provided for linear chains of up to 20 H$_2$ molecules.