Electronic Structure Calculations in Arbitrary Electrostatic Environment
Watson, Mark A.
Lee, Elizabeth M. Y.
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CitationWatson, Mark A., Dmitrij Rappoport, Elizabeth M. Y. Lee, Roberto Olivares-Amaya, and Alán Aspuru-Guzik. 2012. Electronic Structure Calculations in Arbitrary Electrostatic Environment. Journal of Chemical Physics 136(2): 024101.
AbstractModeling of electronic structure of molecules in electrostatic environments is of considerable relevance for surface-enhanced spectroscopy and molecular electronics. We have developed and implemented a novel approach to the molecular electronic structure in arbitrary electrostatic environments that is compatible with standard quantum chemical methods and can be applied to medium-sized and large molecules. The scheme denoted CheESE (chemistry in electrostatic environments) is based on the description of molecular electronic structure subject to a boundary condition on the system/environment interface. Thus, it is particularly suited to study molecules on metallic surfaces. The proposed model is capable of describing both electrostatic effects near nanostructured metallic surfaces and image-charge effects. We present an implementation of the CheESE model as a library module and show example applications to neutral and negatively charged molecules.
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