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QED-SCF MCSCF, and coupled-cluster methods in quantum chemistry

机译:QED-SCF MCSCF和量子化学中的耦合簇方法

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We investigate a method of combining the techniques of quantum chemistry 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 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 of treating the system under strong QED effect by the methods of quantum chemistry, such as QED-MCSCF and QED coupled-cluster approaches. (C) 2001 John Wiley & Sons, Inc. [References: 32]
机译:我们研究了将量子化学技术与QED相结合的方法。在我们的理论中,我们在平等的基础上对待N电子系统和Dirac海。我们将它们都视为多体系统的动态自由度。在引入我们的QED-SCF方法之后,根据诸如时间反转,奇偶校验和O(3)旋转对称性之类的组理论运算对QED-SCF解决方案进行分类。一般QED-SCF解的自然轨道是通过对角化一阶密度矩阵来确定的。因此,我们获得了通过量子化学方法(例如QED-MCSCF和QED耦合簇方法)在强QED作用下处理系统的可能性。 (C)2001 John Wiley&Sons,Inc. [参考:32]

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