<br/>Design of novel materials with enhanced non-linear response impacts many applications in chemical, biological, and materials sciences. Theoretical tools can assist in this quest for better non-linear materials by aiding in the interpretation of experiments and advancing the understanding of electronic structure of these materials. Coupled cluster response theory has been traditionally used to predict non-linear properties such as multiphoton cross sections and (hyper-)polarizabilities. We have recently implemented two-photon absorption cross sections and ground-state and excited-state dipole polarizabilities with the expectation-value approach within the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) framework. In contrast to the response-theory approach, the expectation-value approach employs approximate wavefunctions in expressions for properties derived in the exact formalism. The comparison of the EOM-CCSD benchmarks with the expectation-value and the response-theory approaches will be presented.

Non-linear properties with EOM-CCSD: Expectation-value vs. full-response approach

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.