Density Functional Theory: Theory, Methods, Applications, and Recent Advances

Dear Colleagues,

DFT has become one of the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. DFT was not considered accurate enough for calculations in quantum chemistry field until the 1990s, when the approximations used in the theory were significantly refined, and thus, better modeling of the exchange and correlation interactions was achieved. DFT computational costs are relatively low when compared to traditional methods. It should be noted that despite recent improvements, DFT still encounters noticeable difficulties to properly describing various chemical phenomena, for instance, (i) intermolecular interactions (which is of critical importance to achieve complete understanding of chemical reactions), especially van der Waals forces (dispersion interactions); (ii) charge transfer excitations; (iii) transition states and global potential energy surfaces; (iv) dopant interactions and some strongly correlated systems; (v) various spin states in transition metal compounds, etc. The development of new DFT methods designed to overcome these problems via modifications to the functionals used or the inclusion of different additive terms has been the focus of many researchers, and noticeable successes have been achieved. However, there is still a lot to improve both in theory and practical applications of DFT, and thus, this area will continue to develop and flourish further to researchers’ advantage.

Therefore, various detailed aspects of theory, methods, practical applications, recent advances, and future perspectives of DFT are considered very important issues and will be addressed in the current Special Issue.

Dr. Aleksey E. Kuznetsov
Guest Editor

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• exchange–correlation functionals
• pure functionals
• dispersion correction
• hybrid functionals
• interaction energies
• binding energies
• transition state search
• structure optimization
• reactivity