拉曼光谱
密度泛函理论
材料科学
分子物理学
衍生工具(金融)
订单(交换)
谱线
签名(拓扑)
物理
原子物理学
数学
量子力学
几何学
财务
金融经济学
经济
作者
Michele Lazzeri,Francesco Mauri
标识
DOI:10.1103/physrevlett.90.036401
摘要
We present an approach for the efficient calculation of vibrational Raman intensities in periodic systems within density functional theory. The Raman intensities are computed from the second order derivative of the electronic density matrix with respect to a uniform electric field. In contrast to previous approaches, the computational effort required by our method for the evaluation of the intensities is negligible compared to that required for the calculation of vibrational frequencies. As a first application, we study the signature of 3- and 4-membered rings in the Raman spectra of several polymorphs of ${\mathrm{S}\mathrm{i}\mathrm{O}}_{2}$, including a zeolite (H-ZSM-18) having 102 atoms per unit cell.
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