Rice Julia E, Gujarati Tanvi P, Motta Mario, Takeshita Tyler Y, Lee Eunseok, Latone Joseph A, Garcia Jeannette M
IBM Quantum, Almaden Research Center, San Jose, California 95120, USA.
Mercedes Benz Research and Development North America, Sunnyvale, California 94085, USA.
J Chem Phys. 2021 Apr 7;154(13):134115. doi: 10.1063/5.0044068.
Quantum chemistry simulations of some industrially relevant molecules are reported, employing variational quantum algorithms for near-term quantum devices. The energies and dipole moments are calculated along the dissociation curves for lithium hydride (LiH), hydrogen sulfide, lithium hydrogen sulfide, and lithium sulfide. In all cases, we focus on the breaking of a single bond to obtain information about the stability of the molecular species being investigated. We calculate energies and a variety of electrostatic properties of these molecules using classical simulators of quantum devices, with up to 21 qubits for lithium sulfide. Moreover, we calculate the ground-state energy and dipole moment along the dissociation pathway of LiH using IBM quantum devices. This is the first example, to the best of our knowledge, of dipole moment calculations being performed on quantum hardware.
报道了一些与工业相关分子的量子化学模拟，采用了适用于近期量子设备的变分量子算法。沿着氢化锂（LiH）、硫化氢、硫氢化锂和硫化锂的解离曲线计算了能量和偶极矩。在所有情况下，我们专注于单个键的断裂，以获取有关所研究分子物种稳定性的信息。我们使用量子设备的经典模拟器计算这些分子的能量和各种静电性质，硫化锂最多使用21个量子比特。此外，我们使用IBM量子设备沿着LiH的解离路径计算基态能量和偶极矩。据我们所知，这是在量子硬件上进行偶极矩计算的首个实例。
