Density Functional Theory in the Age of Chemical Intelligence

Dear Colleagues,

Density functional theory (DFT), as recognized by the Nobel Prize in Chemistry in 1998, is approaching new horizons of multi-, trans-, and nano-chemistry in 2021. Since its inception and follow-up innovative developments, it has succeeded in describing, the otherwise truly complex/complicated realm of many electrons evolving in many charge potential fields—including themselves, almost the entire chemistry of single and pair electronic interactions through appropriate rearrangements of potential/forces in many-electronic samples to properly represent the entire system’s structure and reactivity. However, beyond the (perhaps unique) way of representing N-interactions by 1- and 2- electronic interactions (+ the required corrections of representation, viz. exchange, correlation, gradient/perturbative terms, multiple-configurations, etc.) it was recognized, relatively recently, that such an approach opens the gate to chemical-based artificial intelligence by employing mono- and paired- bits/qubits of information in a complex information sample. Therefore, DFT is at the edge of reinventing itself either in fundamental or applicative parts: from the asymmetric Hubbard dimer to self-assembly of carbon-based supramolecular complexes, from dynamical chemical bonding/covalent bonding description to deep learning (molecular) machines/algorithms, from mean-field density matrix decompositions to time-dependent description of two-dimensional semiconductors, from conceptual DFT explaining chemical reactivity to drug-likeness, bioactive scores and anticancer peptides, and so on. All of these developments open new horizons of DFT as a theory, a versatile computational framework, and an adaptive paradigm to a plethora of phenomena in which the molecule unite with cells’ constituents and ultimately with intelligence (as an autonomous network entity of dynamical information): i.e., the molecular artificial in Cerebro and in silico models, simulations and intelligence to be next synthesized by in-vitro and in-vivo protocols during 2021. I thus kindly invite you to contribute a visionary project from your particular viewpoint, projected or sustained or aided by DFT.

Prof. Dr. Mihai V. Putz
Dr. Ottorino Ori
Dr. Savas Kaya
Guest Editors

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