Efficient method for simulating quantum electron dynamics under the time-dependent Kohn-Sham equation.
Efficient method for simulating quantum electron dynamics under the time-dependent Kohn-Sham equation.
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DOI：
10.1103/physreve.65.036705
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发表时间：
2001-12
期刊：
影响因子：
--
通讯作者：
N. Watanabe;M. Tsukada
中科院分区：
文献类型：
--
作者：
N. Watanabe;M. Tsukada
发展了一种求解含时Kohn-Sham（TDKS）方程下波函数随时间演化的数值方法。由于有效哈密顿量依赖于波函数，波函数和有效哈密顿量应该彼此一致地演化。为了这个目的，需要在每一个时间步长的自洽循环来数值地求解时间演化，这在计算上是昂贵的。然而，在本文中，我们开发了一种不同的方法，表达的TDKS方程的正式解决方案，并证明它是可能的解决TDKS方程有效和准确地通过一个简单的数值方案，而不使用任何自洽的循环。
A numerical scheme for solving the time evolution of wave functions under the time-dependent Kohn-Sham (TDKS) equation has been developed. Since the effective Hamiltonian depends on the wave functions, the wave functions and the effective Hamiltonian should evolve consistently with each other. For this purpose, a self-consistent loop is required at every time step for solving the time evolution numerically, which is computationally expensive. However, in this paper, we develop a different approach, expressing a formal solution of the TDKS equation, and prove that it is possible to solve the TDKS equation efficiently and accurately by means of a simple numerical scheme without the use of any self-consistent loops.