Kjaergaard Thomas, Jørgensen Poul, Olsen Jeppe, Coriani Sonia, Helgaker Trygve
Lundbeck Foundation Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Arhus C, Denmark.
J Chem Phys. 2008 Aug 7;129(5):054106. doi: 10.1063/1.2961039.
We present a second-quantization based atomic-orbital method for the computation of time-dependent response functions within Hartree-Fock and Kohn-Sham density-functional theories. The method is suited for linear scaling. Illustrative results are presented for excitation energies, one- and two-photon transition moments, polarizabilities, and hyperpolarizabilities for hexagonal BN sheets with up to 180 atoms.
我们提出了一种基于二次量子化的原子轨道方法,用于在Hartree-Fock和Kohn-Sham密度泛函理论中计算含时响应函数。该方法适用于线性标度。给出了含多达180个原子的六方氮化硼片的激发能、单光子和双光子跃迁矩、极化率和超极化率的示例结果。