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Article on Density Functional Theory Simulation: A ReviewBy Muhammad Kaleem Ullah, Ayesha Saddiqa, Aqsa Ashfaq, Sadaf Iqbal, Ramsha Afzal, Sarmad Yousaf, Anusha Khan
Abstract: Density Functional Theory (DFT) is a powerful computational approach in quantum mechanics, widely utilized for studying the electronic structure of atoms, molecules, and solids. It treats electron density as the central quantity, bypassing the complexities of solving the Schrödinger equation for individual electrons. The Hohenberg-Kohn theorem establishes that a system's ground-state energy uniquely depends on its electron density, facilitating a focus on this fundamental property. In DFT, the total energy …
Published in International Journal of Energetic Materials · Vol. 9, Issue 2, 2023 · pp. 1–4 Read article →