Harnessing molecular excited states with Lanczos chains
Harnessing molecular excited states with Lanczos chains
复制标题
利用 Lanczos 链利用分子激发态
DOI：
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发表时间：
2010
期刊：
影响因子：
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通讯作者：
Jiawei Xian
中科院分区：
文献类型：
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作者：
S. Baroni;R. Gebauer;O. Bariş Malcioğlu;Y. Saad;P. Umari;Jiawei Xian
Haydock，海涅和Kelly的递归方法是计算量子力学哈密顿算符预解式的对角矩阵元的有力工具，它可以用连分式的形式优雅地表示。在本文中，我们将递归方法推广到一般（可能非厄米特）运营商的非对角矩阵元素，并将其应用于模拟分子的光吸收和光电发射光谱内的含时密度泛函和多体微扰理论，分别。这种方法被证明与一对夫妇的应用程序的咖啡因分子的光吸收和光电子能谱。
The recursion method of Haydock, Heine and Kelly is a powerful tool for calculating diagonal matrix elements of the resolvent of quantum-mechanical Hamiltonian operators by elegantly expressing them in terms of continued fractions. In this paper we extend the recursion method to off-diagonal matrix elements of general (possibly non-Hermitian) operators and apply it to the simulation of molecular optical absorption and photoemission spectra within time-dependent density-functional and many-body perturbation theories, respectively. This method is demonstrated with a couple of applications to the optical absorption and photoemission spectra of the caffeine molecule.