论文标题
使用超相关方法提高量子计算化学的准确性
Improving the accuracy of quantum computational chemistry using the transcorrelated method
论文作者
论文摘要
准确处理波函数中的电子相关性是经典和量子计算化学的关键挑战。已经开发了经典方法，这些方法通过将电子间距离纳入波函数来明确说明这种相关性。超相关方法将这种明确的相关性从波功能转移到了转变的非热汉密尔顿人，其右手特征向量比原始汉密尔顿的右手特征向量更容易获得。在这项工作中，我们表明，超相关方法可以减少从量子计算机上的电子结构计算获得准确能量所需的资源。我们通过使用量子算法进行假想时间的演变来克服非热汉尔顿统的局限性。
Accurately treating electron correlation in the wavefunction is a key challenge for both classical and quantum computational chemistry. Classical methods have been developed which explicitly account for this correlation by incorporating inter-electronic distances into the wavefunction. The transcorrelated method transfers this explicit correlation from the wavefunction to a transformed, non-Hermitian Hamiltonian, whose right-hand eigenvectors become easier to obtain than those of the original Hamiltonian. In this work, we show that the transcorrelated method can reduce the resources required to obtain accurate energies from electronic structure calculations on quantum computers. We overcome the limitations introduced by the non-Hermitian Hamiltonian by using quantum algorithms for imaginary time evolution.
