Benavides-Riveros Carlos L, Marques Miguel A L
Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, 06120 Halle (Saale), Germany.
J Chem Phys. 2019 Jul 28;151(4):044112. doi: 10.1063/1.5109009.
We derive an approximate equation for the time evolution of the natural occupation numbers for fermionic systems. The evolution of such numbers is connected with the symmetry-adapted generalized Pauli exclusion principle, as well as with the evolution of the natural orbitals and a set of many-body relative phases. We then relate the evolution of these phases to a geometrical and a dynamical term attached to some of the Slater determinants appearing in the configuration-interaction expansion of the wave function. Our approach becomes exact for highly symmetric systems whenever the wave function possesses as many Slater determinants as independent occupation numbers.
我们推导了费米子系统自然占据数时间演化的近似方程。这些数的演化与对称适配的广义泡利不相容原理相关，也与自然轨道的演化以及一组多体相对相位相关。然后，我们将这些相位的演化与附加到波函数组态相互作用展开中出现的一些斯莱特行列式上的几何项和动力学项联系起来。每当波函数具有与独立占据数一样多的斯莱特行列式时，我们的方法对于高度对称的系统就变得精确。
