Dear Colleagues,

The multifunctional properties of electronic materials have led to their use in a wide range of applications, including in electronics (microelectronics), magnetics (spintronics), dielectrics, optical components, and devices for energy conversion (thermoelectricity, solar cells), to name but a few examples. The understanding and optimization of their properties require the development of multi-scale and multi-physics approaches. Nowadays, with the rapid and extensive improvements in high-performance computing capabilities, atomic simulations (such as the first-principles approaches, molecular dynamics, Monte Carlo coupled or not with AI methods) are one of the fundamental building blocks to rationalize the design of compounds for targeted applications; for instance, application in microelectronics was one of the pioneering uses of these methods for bulk materials, or interface optimizations for different devices. This Special Issue aims to provide an overview of the current state-of-the-art of the applications of atomic modeling applied to the electronic materials being developed by both academia and industry. The contributions should illustrate the level of complexity of each method and the corresponding level of complexity of reachable phenomena and systems. Researchers are invited to contribute reviews and reports of their recent work in fields such as optoelectronics, dielectrics, magnetic and energy storage, and applications in conversion.

Dr. Philipe Baranek
Guest Editor

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• organic and inorganic materials
• soft and condensed matter
• surfaces and interfaces
• electronic structure, excited states, and charge transport
• vibrational and thermodynamic properties
• atomic diffusion, epitaxy, growth mechanisms
• Hartree–Fock, post-Hartree–Fock methods
• DFT, post-DFT methods (TDDFT, GW, etc.)
• molecular dynamics
• monte carlo
• coupling with AI methods