论文标题
近期量子计算机上材料的量子模拟
Quantum simulations of materials on near-term quantum computers
论文作者
论文摘要
量子计算机有望有效地模拟分子和材料的性质。但是，目前，由于数量有限，它们仅允许从头开始计算几个原子。为了利用近期量子计算机的较大系统模拟的功率，希望开发量子计算仅限于系统的一小部分的混合量子式经典方法。这与分子和固体特别相关，而主动区域需要比其环境更高的理论准确性水平。在这里，我们提出了一种量子嵌入理论，用于计算活动区域的强相关电子状态，其余系统在密度功能理论中描述。我们通过研究半导体中的几个缺陷量子位来证明该方法的准确性和有效性，这些量子位对量子信息技术引起了极大的兴趣。我们对量子计算机进行计算，并表明它们产生的结果与在经典体系结构上获得的对角线化获得的结果一致，从而为近期量子计算机的逼真材料铺平了道路。
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness the power of near-term quantum computers for simulations of larger systems, it is desirable to develop hybrid quantum-classical methods where the quantum computation is restricted to a small portion of the system. This is of particular relevance for molecules and solids where an active region requires a higher level of theoretical accuracy than its environment. Here we present a quantum embedding theory for the calculation of strongly-correlated electronic states of active regions, with the rest of the system described within density functional theory. We demonstrate the accuracy and effectiveness of the approach by investigating several defect quantum bits in semiconductors that are of great interest for quantum information technologies. We perform calculations on quantum computers and show that they yield results in agreement with those obtained with exact diagonalization on classical architectures, paving the way to simulations of realistic materials on near-term quantum computers.
