Long range electrostatic, induction and dispersion coefficients including terms of order $R^{-8}$ have been calculated by the sum over states method using time dependent density functional theory. We also computed electrostatic moments and static polarizabilities of the individual diatoms up to the octopole order using coupled cluster and density functional theory. The laboratory-frame transformed electrostatic moments and van der Waals coefficients corresponding to the alignment of the diatomic molecules were found. We use this transformation to obtain the coupling induced by an external DC electric field, and present values for all XY combinations of like polar alkali diatomic molecules with atoms from Li to Cs. Analytic solutions to the dressed-state laboratory-frame electrostatic moments and long range intermolecular potentials are also given for the DC low-field limit.
An {\it ab initio} relativistic coupled-cluster theory of dipole and quadrupole polarizabilities: Applications to a few alkali atoms and alkaline earth ions
Electric Dipole Moments and Static Dipole Polarizabilities of Alkali--Alkaline-Earth Molecules: Non-relativistic versus relativistic coupled-cluster theory analyses
Signatures of Non-universal Quantum Dynamics of Ultracold Chemical Reactions of Polar Alkali-dimer Molecules with Alkali-metal Atoms: Li($^2$S) +NaLi($a^3Σ^+$) $\to$ Na($^2$S) + Li$_2$($a^3Σ_u^+$)
Time dependent density functional theory calculation of van der Waals coefficient C$_{6}$ of alkali-metal atoms Li, Na, K, alkali dimers Li$_{2}$, Na$_{2}$, K$_{2}$ and sodium clusters Na$_{n}$
本文采用全电子含时密度泛函理论（TDDFT）计算了碱金属原子Li，Na，K，碱金属原子二聚体Li $_{2}$，Na $_{2}$，K $_{2}$和含2 ~ 20个原子的偶数原子钠团簇的长程偶极-偶极色散系数（van der Waals系数）$C_{6}$.色散系数由Casimir-Polder表达式得到，该表达式将色散系数与虚频处的频率相关线性极化率联系起来。采用基于TDDFT的原子完全态和表达式和直接TDDFT线性响应理论计算了闭壳层二聚体和团簇的频率依赖极化率。
