ABSTRACT
Density functional theory (DFT) is a useful theoretical and computational tool for electronic structure calculations, which form the basis for the classification of materials into conductors, semiconductors or insulators. DFT started with a crude approximation by Thomas and Fermi (TF theory) which calculated the kinetic energy of electrons using the so-called local density approximation (LDA). Although TF is computationally inexpensive, it provides a poor numerical result due to a lack of understanding of the density dependence of the kinetic energy. Another approximation to the kinetic energy is the von-Weizsacker (vW) term, which greatly improves the TF theory, yet the full functional form of the kinetic energy remains unknown. We seek to develop a supplemental term to the kinetic energy density functional and compute corrections to the Thomas-Fermi-von-Weizsacker kinetic energy of closed shell atoms in order to improve its accuracy.
UDOKA, N (2021). Development Of A Correction Term For The Kinetic Energy Density Functional. Afribary. Retrieved from https://tracking.afribary.com/works/development-of-a-correction-term-for-the-kinetic-energy-density-functional
UDOKA, NWANKWO "Development Of A Correction Term For The Kinetic Energy Density Functional" Afribary. Afribary, 15 Apr. 2021, https://tracking.afribary.com/works/development-of-a-correction-term-for-the-kinetic-energy-density-functional. Accessed 14 Nov. 2024.
UDOKA, NWANKWO . "Development Of A Correction Term For The Kinetic Energy Density Functional". Afribary, Afribary, 15 Apr. 2021. Web. 14 Nov. 2024. < https://tracking.afribary.com/works/development-of-a-correction-term-for-the-kinetic-energy-density-functional >.
UDOKA, NWANKWO . "Development Of A Correction Term For The Kinetic Energy Density Functional" Afribary (2021). Accessed November 14, 2024. https://tracking.afribary.com/works/development-of-a-correction-term-for-the-kinetic-energy-density-functional