论文标题
通过受限的活动空间密度矩阵重新规范化组计算，预测大系统的FCI能量到化学精度
Predicting the FCI energy of large systems to chemical accuracy from restricted active space density matrix renormalization group calculations
论文作者
论文摘要
我们从理论上得出并通过大型模拟得出并验证了电子结构计算中有限的活性空间密度矩阵重新归一化组（DMRG-RAS）方法[ARXIV：2111.06665]的误差的准确率缩放。这产生了一种新的外推法DMRG-RAS-X，该方法达到了强相关系统的化学精度，例如铬二聚体，二氯苯基，达到较大的CC-PVQZ基础，甚至是像FEAMOCO这样的大型化学复合物，其计算需求明显低。该方法不含经验参数，在我们测试的所有示例中均可可靠，可靠地执行，并且有可能成为量子化学中电子结构计算的至关重要的替代方法，并且更普遍地用于计算核和凝结物质物理学强相关性。
We theoretically derive and validate with large scale simulations a remarkably accurate power law scaling of errors for the restricted active space density matrix renormalization group (DMRG-RAS) method [arXiv:2111.06665] in electronic structure calculations. This yields a new extrapolation method, DMRG-RAS-X, which reaches chemical accuracy for strongly correlated systems such as the Chromium dimer, dicarbon up to a large cc-pVQZ basis, and even a large chemical complex like the FeMoco with significantly lower computational demands than previous methods. The method is free of empirical parameters, performed robustly and reliably in all examples we tested, and has the potential to become a vital alternative method for electronic structure calculations in quantum chemistry, and more generally for the computation of strong correlations in nuclear and condensed matter physics.
