Faculty
Science
Supervisor Name
Viktor Staroverov
Keywords
Chemistry, Computational Chemistry, DFT
Description
A comparison of functionals was done by comparing full electron density profiles along the bond axis of H2 and N2. Additionally, based on the success of the (HF)-DFT method, the goal of this project was to compare the mRKS method to (HF)-DFT.
Acknowledgements
Thank you to everyone in the Staroverov group for your help and thanks to Dr. Staroverov for this opportunity.
Creative Commons License
This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 4.0 License.
Document Type
Poster
Included in
Comparing Computational Methods by Stretching Diatomic Molecules
A comparison of functionals was done by comparing full electron density profiles along the bond axis of H2 and N2. Additionally, based on the success of the (HF)-DFT method, the goal of this project was to compare the mRKS method to (HF)-DFT.