Dahlen Nils Erik, van Leeuwen Robert
Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
Phys Rev Lett. 2007 Apr 13;98(15):153004. doi: 10.1103/PhysRevLett.98.153004.
We implement time propagation of the nonequilibrium Green function for atoms and molecules by solving the Kadanoff-Baym equations within a conserving self-energy approximation. We here demonstrate the usefulness of time propagation for calculating spectral functions and for describing the correlated electron dynamics in a nonperturbative electric field. We also demonstrate the use of time propagation as a method for calculating charge-neutral excitation energies, equivalent to highly advanced solutions of the Bethe-Salpeter equation.
我们通过在守恒自能近似下求解卡达诺夫-贝姆方程,实现了原子和分子非平衡格林函数的时间传播。我们在此展示了时间传播在计算谱函数以及描述非微扰电场中关联电子动力学方面的有用性。我们还展示了将时间传播用作计算电荷中性激发能的一种方法,这等同于贝特-萨尔皮特方程的高度先进解。