Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method.
Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method.
复制标题
使用 Lanczos 方法根据振动构型相互作用响应理论计算出振动吸收光谱。
DOI：
10.1063/1.3391180
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
O. Christiansen
中科院分区：
文献类型：
--
作者：
P. Seidler;M. Hansen;W. Győrffy;D. Toffoli;O. Christiansen
Lanczos方法被用来有效地获得在任意间隔的所有频率的线性振动响应函数。响应函数的复数部分给出了随后可以分析的吸收光谱。该方法提供了一种方法来获得全球信息的吸收光谱，而不显着收敛的系统的所有振动本征态。用于获得响应函数的三对角Lanczos矩阵对于每个算子仅需要构造一次。环丙烯和尿嘧啶的计算实例。
The Lanczos method is used to efficiently obtain the linear vibrational response function for all frequencies in an arbitrary interval. The complex part of the response function gives the absorption spectrum which can subsequently be analyzed. The method provides a way to obtain global information on the absorption spectrum without explicitly converging all vibrational eigenstates of the system. The tridiagonal Lanczos matrix used to obtain the response functions needs only be constructed once for each operator. Example calculations on cyclopropene and uracil are presented.