非冗余时间演化的含时电子交换理论
A Consistent Computational Time-Dependent Electron-Exchange Theory With Non-Redundant Time Evolution
摘要：
在目前的工作中，一个新的含时交换理论，其中的对称性约束，多电子波函数，适当占。在这样做时，运动方程，将所需的对称性，推导出一个解决方案的算法采用隐式分裂算子程序进行说明。一种技术（使用正交归一化变换和一个单一的旋转），明确执行所需的约束，使计算易处理，并提供非冗余的时间演变，也提出了。这相当于计算适当的数值确定的量规。推导出的轨道运动方程的不变性相对于变换明确证明。
英文摘要：
In the present work, a new time-dependent exchange theory is presented wherein the symmetry constraints, on a multi-electron wavefunction, are properly accounted for. In so doing, the equations of motion, incorporating the required symmetry, are derived and a solution algorithm employing an implicit split-operator procedure is described. A technique (using an orthonormalization transformation and a unitary rotation), for explicitly enforcing the required constraints, which render the computations tractible and provide for non-redundant time evolution, is also presented. This amounts to the calculation of the appropriate numerically determined guage. The invariance of the derived orbital equations of motion with respect to the transformations is explicitly demonstrated.
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