1 publication

• Published Subscription Review Article 26 May 2025

  Density Functional Theory (DFT): Understanding and Quantifying Molecular Structure of 2-D Materials

  By Kaushki Khanna, Darshpreet Singh, Aryendra Singh, Aditi Rai Agnihotri, Usha Shukla

  Abstract: Density Functional Theory (DFT) has emerged as a cornerstone in computational chemistry and materials science, offering a powerful framework for predicting electronic structures and properties of atoms, molecules, and solids. By focusing on electron density rather than wave functions, DFT simplifies the many-body problem through approximations like the local density approximation (LDA) and generalized-gradient approximations (GGAs). The Hohenberg-Kohn theorems establish the theoretical foundation, proving that ground-state properties are uniquely determined …

  Published in Journal of Microelectronics and Solid State Devices · Vol. 12, Issue 2, 2025 · pp. 33–40 Read article →