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I. Introduction Click to copy section linkSection link copied! Accurate prediction of the electronic properties of molecular and solid-state systems is of crucial importance in electronics and optoelectronics. In particular, the ionization potential (IP), electron affinity (EA), and therefore the fundamental gap, defined as the difference between the IP and EA, are key quantities in understanding materials and device properties.
Special Issue Published as part of Journal of Chemical Theory and Computation virtual special issue “First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics”. Molecular crystals are solids comprising a periodic lattice of molecules, bound together by weak interactions, typically van der Waals and/or hydrogen-bond ones.
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