Density Functional Theory Simulations of Nanostructures

Dear Colleagues,

First principle quantum mechanical calculations are by now considered a sort of new spectroscopy, as it has been widely recognized that the chemical and structural information they provide is often more accessible and likewise reliable than that provided by conventional spectroscopies. Terms like in silico design or high-throughput computational approaches have become more and more familiar to the scientific community thanks to the development of computational modeling activities. Computational approaches are of paramount importance in the field of nanoscience to understand the physics of nanomaterials, to provide interpretative and predictive models of their structure/properties relationships as well as to design better nanomaterials-based devices. Among the powerful weapons in the computational chemist’s arsenal for attacking the structure/properties relationships of molecules, crystals, and nanostructured materials, the density functional theory (DFT) plays a unique role because it corresponds to an exact theory whose basic variable is the electron density rather than the wave function. The advantage is evident: different from the latter,  is an observable simply corresponding to the single-particle density revealed in the diffraction measurements. In the few last decades, the quantitative predictive role of DFT-based simulations has been increasingly exploited covering a range of applications including solid-state physics, materials science, chemistry, and biology. Today, we can say without fear of contradiction that DFT is an irreplaceable tool to rationalize experimental evidence as well as drive experiments towards the desired outcomes in a sort of reciprocal cross-fertilization. As such, the availability of increasingly powerful computing hardware, faster algorithms, and smarter workflows allow scientists to handle models consisting of about a thousand atoms, able to provide predictive information about the structure and properties of novel materials with new functionalities and improved in-service performance, thus allowing the design of more competitive products that can minimize the impact on the environment and the consumption of natural resources.

This Special Issue of Nanomaterials will cover the most recent advances in the DFT-based simulations of nanostructures of different dimensionalities with particular attention to the modeling of structural and functional properties of nanomaterials.

Prof. Dr. Maurizio Casarin
Guest Editor

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