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

Year : 2025 | Volume : 12 | Issue : 02 | Page : 33 40
    By

    Kaushki Khanna,

  • Darshpreet Singh,

  • Aryendra Singh,

  • Aditi Rai Agnihotri,

  • Usha Shukla,

  1. Research Scholar, Amity University Lucknow, Uttar Pradesh, India
  2. Research Scholar, Amity University Lucknow, Uttar Pradesh, India
  3. Research Scholar, Amity University Lucknow, Uttar Pradesh, India
  4. Research Scholar, Amity University Lucknow, Uttar Pradesh, India
  5. Research Scholar, Amity University Lucknow, Uttar Pradesh, India

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 by electron density. The Kohn-Sham equations further enable practical applications by mapping interacting systems to non-interacting counterparts. Despite its successes, DFT faces challenges, such as limitations in describing strongly correlated systems and the need for accurate exchange-correlation functionals. This study explores the fundamentals of DFT, including the Thomas-Fermi model and the Kohn-Sham approach, and highlights its applications in chemical reactivity, drug discovery, and catalysis. By bridging theory and computation, DFT continues to drive advancements in understanding and designing materials, though on-going research seeks to address its inherent approximations and expand its capabilities.

Keywords: Density functional theory (DFT), electronic structure, optical properties, first-principles calculations, material science, band gap engineering

[This article belongs to Journal of Microelectronics and Solid State Devices ]

How to cite this article:
Kaushki Khanna, Darshpreet Singh, Aryendra Singh, Aditi Rai Agnihotri, Usha Shukla. Density Functional Theory (DFT): Understanding and Quantifying Molecular Structure of 2-D Materials. Journal of Microelectronics and Solid State Devices. 2025; 12(02):33-40.
How to cite this URL:
Kaushki Khanna, Darshpreet Singh, Aryendra Singh, Aditi Rai Agnihotri, Usha Shukla. Density Functional Theory (DFT): Understanding and Quantifying Molecular Structure of 2-D Materials. Journal of Microelectronics and Solid State Devices. 2025; 12(02):33-40. Available from: https://journals.stmjournals.com/jomsd/article=2025/view=215186


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Regular Issue Subscription Review Article
Volume 12
Issue 02
Received 06/05/2025
Accepted 07/05/2025
Published 26/05/2025
Publication Time 20 Days
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