耦合团簇从头算量子动力学
Ab initio quantum dynamics using coupled-cluster
摘要：
维数灾难（COD）限制了当前用于非相对论性量子力学的最先进的{ \it ab initio}传播方法到相对较少的粒子。对于固定结构计算，耦合簇（CC）方法克服了COD的意义上，该方法的规模与粒子数的多项式，同时仍然是大小一致的和广泛的。我们将CC方法推广到时域，同时允许单粒子函数以自适应方式变化，从而创建一个高度灵活的，多项式缩放近似的时间相关的薛定谔方程。该方法继承了CC方法的尺寸一致性和扩展性。该方法被称为轨道自适应含时耦合簇（OATDCC），是一个层次的近似，现在标准的多组态含时哈特里方法的费米子。最后给出了数值实验。
英文摘要：
The curse of dimensionality (COD) limits the current state-of-the-art {\it ab initio} propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC) method overcomes the COD in the sense that the method scales polynomially with the number of particles while still being size-consistent and extensive. We generalize the CC method to the time domain while allowing the single-particle functions to vary in an adaptive fashion as well, thereby creating a highly flexible, polynomially scaling approximation to the time-dependent Schrödinger equation. The method inherits size-consistency and extensivity from the CC method. The method is dubbed orbital-adaptive time-dependent coupled-cluster (OATDCC), and is a hierarchy of approximations to the now standard multi-configurational time-dependent Hartree method for fermions. A numerical experiment is also given.
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