Density Functional Theory (DFT) Calculation of Materials Properties

Dear Colleagues,

Recent years have seen an astonishing development in the field of DFT (density functional theory) calculation of the structure and properties of crystalline materials. There are several reasons underlying the present successful application of DFT to materials science: Faster and faster computers, software improvements (in capability, accuracy and user-friendliness), and theory advancement. Based on these three pillars, computing scientists are now able to describe and understand the properties and performance of real (i.e., already-synthesized) materials and to explore the immense realm of the virtual (i.e., not-yet-synthesized) materials in their quest for the best material ever. Indeed, high-throughput techniques for the search of new crystal structures and the screening of band structure traits have become very popular in the field of computational materials science.

Of course, many challenges are still to be faced. Common to all of us is the unquenchable thirst for higher speed and better accuracy in DFT calculations. For instance, advancing the theoretical and computational treatment of properties heavily dependent on excited states (e.g., the dielectric function) would be highly welcome. Same for the description of coupling between orbital and spin degrees of freedom (magnetism, spintronics, etc.) and between phonons and electrons (electrical conductivity, thermal conductivity, superconductivity).

The DFT calculation of materials properties however is a mature technique able to foster the development of new materials. Emerging materials, such as two-dimensional and topological insulators, outlook new design principles, structures, techniques, and characterization methods. Their applications include novel nanoelectronics, photonics, and ultra-fast devices. Pushing forward the understanding of complex, emerging materials through the calculation of their properties is the mission of DFT in the next years.

This Special Issue aims to present recent advances in the theory and computational methods of DFT calculation of materials as well as to highlight computational results about the static, dynamic, transport, and reactive properties of materials. It is our pleasure to invite you to submit a manuscript for this Special Issue. Full papers, communications, and reviews are all welcome.

Dr. Alessandro Ponti
Dr. Davide Ceresoli
Guest Editors

Manuscript Submission Information

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