Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 19, Pages 8981-8989Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp00992d
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We generalize a density functional theory/molecular mechanics approach for heterogeneous environments with an implementation of quadratic response theory. The updated methodology allows us to address a variety of non-linear optical, magnetic and mixed properties of molecular species in complex environments, such as combined metallic, solvent and confined organic environments. Illustrating calculations of para-nitroaniline on gold surfaces and in solution reveals a number of aspects that come into play when analyzing second harmonic generation of such systems - such as surface charge flow, coupled surface-solvent dynamics and induced geometric and electronic structure effects of the adsorbate. Some ramifications of the methodology for applied studies are discussed.
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