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Electronic structure calculations in arbitrary electrostatic environments
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DOI：10.1063/1.3670417.png)
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Abstract
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Modeling 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. (C) 2012 American Institute of Physics. [doi:10.1063/1.3670417]
Keywords:
QUANTUM-CHEMISTRY CALCULATIONS
GRAPHICAL PROCESSING UNITS
MOLECULAR-ORBITALS
SOLVATION
MODEL
ION