论文标题
电子动力学具有时间依赖性密度基质重新归一化组
Electron Dynamics with the Time-Dependent Density Matrix Renormalization Group
论文作者
论文摘要
在这项工作中，我们模拟了分子系统中的电子动力学，其时间依赖性密度基质重归其化组（TD-DMRG）算法。我们利用了所谓的切线空间TD-DMRG公式的一般性，并设计了一个计算框架，其中动力学由确切的非偏爱电子哈密顿量驱动。我们表明，通过将波函数作为矩阵乘积状态参数，我们可以准确模拟系统的动力学，包括多达20个电子和32个轨道。我们将TD-DMRG算法应用于几乎不受时间独立的方法针对的三个问题：分子（超极化能力的计算，电子吸收光谱的仿真）以及超快电离动力学的研究。
In this work, we simulate the electron dynamics in molecular systems with the Time-Dependent Density Matrix Renormalization Group (TD-DMRG) algorithm. We leverage the generality of the so-called tangent-space TD-DMRG formulation and design a computational framework in which the dynamics is driven by the exact non-relativistic electronic Hamiltonian. We show that, by parametrizing the wave function as a matrix product state, we can accurately simulate the dynamics of systems including up to 20 electrons and 32 orbitals. We apply the TD-DMRG algorithm to three problems that are hardly targeted by time-independent methods: the calculation of molecular (hyper)polarizabilities, the simulation of electronic absorption spectra, and the study of ultrafast ionization dynamics.
