RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical Properties.

ABSTRACT: The accurate computation of static nonlinear optical properties (SNLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The Random Phase Approximation (RPA) used in the adiabatic connection fluctuation theorem is known to be a reliable and cost-effective method to render electronic correlation effects when combined with density-fitting techniques and integration over imaginary frequencies. We explore the ability of the RPA energy expression to predict SNLOPs by evaluating RPA electronic energies in the presence of finite electric fields to obtain (using the finite difference method) static polarizabilities and hyperpolarizabilities. We show that the RPA based on hybrid functional self-consistent field calculations yields accur

SUBMITTER: Besalu-Sala P 

PROVIDER: S-EPMC10861135 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature