Modeling Transition-Metal Systems: Emerging Developments and Applications

Dear Colleagues,

Transition-metal compounds are at the core of several cutting-edge technologies, including, among others, the production, storage, and efficient use of energy, advanced electronics, sensing, actuation, and functionalization. The properties that make these systems appealing, both scientifically and technologically, often stem from the marked localization and strong correlation of d and f valence electrons that, promoting a strong interplay between conduction, magnetic, structural, and chemical properties of the materials, give rise to unconventional electronic ground states and exotic behaviors.

The ab initio modeling of realistic systems (in terms of complexity and size) is crucial to rationalize their behavior and to design novel materials with new/improved functionalities. This is still a challenging task, due to the overwhelming computational costs associated with an accurate description of the many-body electronic wavefunction, and the general difficulty of grasping the effects of electronic correlations through energy functionals of the electronic density.

This Special Issue aims to attract leading researchers in the field of ab initio modeling of strongly correlated materials. The main objectives are to review the beyond-DFT computational approaches used to model correlated materials and to discuss some of the most recent developments; to illustrate significant advances on the calculation of relevant properties for materials characterization and technological applications; and to discuss and clarify some of the most important aspects of the physics of these systems. Particular emphasis will be given to methodological and application-related investigations discussing:

• The effects of correlation on phase stability and vibrational properties;
• The interplay among crystal structure, magnetic orders, and conduction properties;
• Magnetism and electronic conduction in 2D transition-metal and rare-earth compounds;
• Strong correlation and photo-/electrochemical properties.

Dr. Matteo Cococcioni
Dr. Andrea Floris
Guest Editors

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