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Advancing the Frontiers: Contemporary Achievements and Future Directions in Density Functional Theory Calculations

Aleksandr S Kazachenko1,2,3,4, Noureddine Issaoui5

  • 1Institute of Chemical Technologies, Reshetnev Siberian State University of Science and Technology, Markovskogo St. 57, 660049 Krasnoyarsk, Russia.

Molecules (Basel, Switzerland)
|February 27, 2026
PubMed
Summary

Density Functional Theory (DFT) provides a robust framework for electronic structure calculations. This study explores advanced DFT methods for accurate material property predictions.

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