Efficient basis expansion for describing linear and nonlinear electron dynamics in crystalline solids
Efficient basis expansion for describing linear and nonlinear electron dynamics in crystalline solids
复制标题
用于描述晶体固体中线性和非线性电子动力学的有效基础展开
DOI：
10.1103/physrevb.89.224305
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发表时间：
2014
影响因子：
3.7
通讯作者：
Kazuhiro Yabana
中科院分区：
文献类型：
--
作者：
Shunsuke A. Sato;Kazuhiro Yabana
我们提出了一个有效的基础扩展电子轨道来描述实时电子动力学在晶体固体。虽然三维笛卡尔坐标中的常规网格表示鲁棒地工作，但它需要大量的计算资源。为了减少计算成本，我们考虑采用截断的基态哈密顿本征态的基础扩展方法。我们发现，在由原点本征态构成的截断基函数中加入附近点的被占据本征态是至关重要的。我们证明了该方法的实用性的线性和非线性电子动力学计算在晶体。
We propose an efficient basis expansion for electron orbitals to describe real-time electron dynamics in crystalline solids. Although a conventional grid representation in the three-dimensional Cartesian coordinates works robustly, it requires a large amount of computational resources. To reduce computational costs, we consider basis expansion methods employing eigenstates of the ground state Hamiltonian with a truncation. We have found that adding occupied eigenstates of nearbypoints to the truncated basis functions composed of eigenstates of the originalpoint is crucially important. We demonstrate the usefulness of the method for linear and nonlinear electron dynamics calculations in crystalline.