Local approaches for electric dipole moments in periodic systems and their application to real-time time-dependent density functional theory

Within periodic boundary conditions, the traditional quantum mechanical position operator is ill-defined, necessitating use of alternative methods, most commonly Berry phase formulation in modern theory polarization. Since any information about local properties lost this change framework, can only determine total electric polarization a system. Previous approaches toward recovering dipole moments have been based on applying conventional moment to centers maximally localized Wannier functions (MLWFs). Recently, another approach has demonstrated field subsystem density functional (DFT) embedding. We demonstrate work that approach, aside from its ground state DFT-based molecular dynamics, also be applied obtain during real-time propagated time-dependent DFT (RT-TDDFT). Moreover, we present an analogous MLWFs, which enables analysis cases where embedding not applicable. The techniques were implemented chemistry software CP2K for mixed Gaussian and plane wave method cis-diimide water gas phase, aqueous solution, liquid mixture dimethyl carbonate ethylene absorption infrared spectra decomposed into contributions.