“A Review” On DFT- Computational Methods for Solving Research Problems
Prerna Rana, Vishrut Chaudhary · VOYAGER · 2025
Density functional theory has emerged as the most popular electronic structure method in computational chemistry. To assess the ever-increasing number of approximation exchange-correlation functionals, (1) The evolution of non-empirical and semi-empirical density functional design is reviewed, and guidelines are provided for the proper and effective use of density functionals.(2).Today’s state-of-the-art functionals are close to achieving the level of accuracy desired for a broad range of chemical applications, and the principal remaining limitations are associated with systems that exhibit significant self-interaction/ delocalistions errors and or strong correlation effects. Applications of DFT computational techniques to studies of the molecular structure and mechanism of the oxygen-evolving water oxidizing Mn4/Ca catalytic site in photosystem II are viewed . (3)We summarise results from the earlier studies pre-2000 but concentrate mainly on those developments that have occurred since the publication of several PS II crystal structures of progressively increasing resolutions starting in 2003. The work of all computational groups actively involved in PS I I studies is examined in the light of direct PS II structural information from x-ray diffraction crystallography and EXAFS on the metal in the catalytic site. Density Functional Theory (DFT) evaluated in atomic orbital basis sets this work provides best practice guidance on the numerals methodological and Technical aspects of DFT.(4) A particular force is on achieving an optimal balance between accuracy robustness and efficiency through multi-level approaches.