量子化学中的QED-SCF、MCSCF和耦合团簇方法
QED-SCF, MCSCF and Coupled-cluster Methods in Quantum Chemistry
摘要：
本文研究了量子化学技术与QED技术相结合的方法。在我们的理论中，我们把N电子系统和狄拉克海放在同等的地位上，把它们都看作是多体系统的动力学自由度。在介绍了我们的QED-SCF方法之后，根据时间反演、宇称和O（3）旋转对称性等群论操作，将QED-SCF解分为几类。通过对角化一阶密度矩阵，确定了一般QED SCF解的自然轨道。因此，我们获得了用量子化学方法，如QED-MCSCF和QED耦合团簇方法处理强QED效应下系统的可能性。
英文摘要：
We investigate the method to combine the techniques of quantum chemisty with QED. In our theory, we treat the N-electron system and the Dirac sea on an equal footing; we regard both of them as the dynamical degrees of freedom of a many-body system. After the introduction of our QED-SCF method, the QED-SCF solutions are classified into several classes on the basis of group-theoretical operations such as time reversal, parity and O(3) rotational symmetry. The natural orbitals of general QED-SCF solutions are determined by diagonalizing the first order density matrix. Thus, we obtain the possibility to treat the system under strong QED effect by the methods of quantum chemistry, such as QED-MCSCF and QED-coupled-cluster approaches.
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