Atomistic modeling by density functional theory of two-dimensional materials
Document Type
Syllabus
Publication Date
1-1-2020
Abstract
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.
Identifier
85114800843 (Scopus)
ISBN
[9780128184752]
Publication Title
Synthesis Modelling and Characterization of 2d Materials and their Heterostructures
External Full Text Location
https://doi.org/10.1016/B978-0-12-818475-2.00006-4
First Page
113
Last Page
123
Recommended Citation
Er, Dequan and Ghatak, Kamalika, "Atomistic modeling by density functional theory of two-dimensional materials" (2020). Faculty Publications. 5722.
https://digitalcommons.njit.edu/fac_pubs/5722
