TY  - THES 
A3  - Rayón Rico, Víctor Manuel
A3  - Hellström, Matti
AU  - Domínguez Calvo, Javier
PY  - 2021
UR  - https://uvadoc.uva.es/handle/10324/49624
AB  - In this part we try to study different DFT functionals and comparing with some reference
data for some selected molecules. For that purpose, we are describing DFT, and different
forms that exist of this theory and everything needed for the...
LA  - eng
KW  - DFT
KW  - Machine learning
TI  - High dimensional neural network potentials: software development and application to nitrogen centered radicals
M3  - info:eu-repo/semantics/masterThesis
ER  -