Quantum computing for atomic and molecular resonances
Quantum computing for atomic and molecular resonances
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DOI：
10.1063/5.0040477
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发表时间：
2021-05-21
影响因子：
4.4
通讯作者：
Kais, Sabre
中科院分区：
文献类型：
--
作者：
Bian, Teng;Kais, Sabre
复数标度法可用于在Born-Oppenheimer近似下计算分子共振，假设电子坐标是独立于核坐标展开的。用这种方法，我们将计算一个非厄米哈密顿量的复能量，它的实部与共振位置有关，虚部与寿命成反比。在这项研究中，我们提出了在量子计算机上模拟共振的技术。首先，我们将标度的分子哈密顿量变换到二次量子化，然后使用Jordan-Wigner变换将标度的哈密顿量变换到量子比特空间。为了得到复本征值，我们引入了直接测量方法，用来获得一个简单的一维模型势的共振，它表现出类似于双原子分子中的预解离共振。最后，我们应用该方法对H2分子的共振进行了模拟。来自IBM Qiskit模拟器和IBM量子计算机的数值结果验证了我们的技术。
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming that the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will calculate the complex energy of a non-Hermitian Hamiltonian, whose real part is associated with the resonance position and imaginary part is the inverse of the lifetime. In this study, we propose techniques to simulate resonances on a quantum computer. First, we transformed the scaled molecular Hamiltonian to second quantization and then used the Jordan-Wigner transformation to transform the scaled Hamiltonian to the qubit space. To obtain the complex eigenvalues, we introduce the direct measurement method, which is applied to obtain the resonances of a simple one-dimensional model potential that exhibits pre-dissociating resonances analogous to those found in diatomic molecules. Finally, we applied the method to simulate the resonances of the H2- molecule. The numerical results from the IBM Qiskit simulators and IBM quantum computers verify our techniques.