Density Functional Theory (DFT) is a computational quantum mechanical modeling method used to investigate the electronic structure of many-body systems, particularly atoms, molecules, and the ...

At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...

INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

For this study, we needed to calculate the band gaps of MOFs for which hybrid DFT would be a suitable theory. However, the cost of hybrid DFT calculations was prohibitively expensive. To overcome this ...

Merton, Robert C., and Zvi Bodie. "Financial Infrastructure and Public Policy: A Functional Perspective." Harvard Business School Working Paper, No. 95-064, January 1995.