Dear Colleagues,

In the past few years, atomistic simulations have become essential tools for exploring new materials and nanostructures, as well as for investigating the working principles of novel electronic devices. The success of ab initio methods based on the density functional theory (DFT) and its extensions in predicting material properties ensures valuable guidance for the synthesis of proper candidates. First-principle calculations are typically employed in the study of bulk materials and low-dimensional systems and interfaces, providing an accurate description of opto-electronic, magnetic, mechanic, and other derived properties. Moreover, coupling DFT to transport methods such as the non-equilibrium Green’s functions (NEGF), one may describe spin and charge transport in atomic-scale devices such as molecular junctions, spinfilters, and nanosensors.

Complementary, molecular dynamics simulations are able to cover mechanical properties at significantly larger timescales and system sizes, as compared to DFT calculations. In addition, in recent years, machine learning (ML) techniques combined with atomistic descriptions have boosted the search for new materials and the optimization of device properties. 

This Special Issue shall cover topics concerning the modeling of materials and devices at atomistic level. These shall be focused but not limited to materials and interfaces for opto-electronic applications, spin and charge transport in atomic-scale devices, and novel ML approaches coupled to ab initio approaches.

Dr. George Alexandru Nemnes
Guest Editor

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• density functional theory
• electronic structure calculations
• molecular dynamics
• machine learning
• spin and charge transport
• atomic-scale devices
• ab initio modeling of interfaces
• molecular dynamics simulations