Atomistic modeling by density functional theory of two-dimensional materials

Dequan Er, Kamalika Ghatak

Research output: Chapter in Book/Report/Conference proceedingChapter

10 Scopus citations


The density functional theory (DFT) is one of the major advances in quantum theory that helps obtaining the structure, energies, and properties of materials, molecules, and nanosystems. Various potentials and theoretical methods under the name of DFT have been developed since the origin of papers back to 50 years ago by Hohenberg, Kohn, and Sham. In particular, the blooming of DFT applications in chemistry and materials since 1990 is related to breakthrough in new potentials. Recently, new forms of materials such as quantum dots, quantum wires, and two-dimensional materials come into our scope; therefore DFT evolves. This chapter reviews the theoretical background and development of DFT in the early years and recent advances.

Original languageEnglish (US)
Title of host publicationSynthesis, Modelling and Characterization of 2D Materials and their Heterostructures
Number of pages11
ISBN (Electronic)9780128184752
StatePublished - Jan 1 2020

All Science Journal Classification (ASJC) codes

  • General Engineering
  • General Materials Science


  • Correlation functional
  • DFT
  • Hamiltonian
  • Kohn-sham
  • Quantum
  • Two dimensional material


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