RT info:eu-repo/semantics/masterThesis
T1 High dimensional neural network potentials: software development and application to nitrogen centered radicals
A1 Domínguez Calvo, Javier
A2 Universidad de Valladolid. Facultad de Ciencias
K1 DFT
K1 Machine learning
AB In this part we try to study different DFT functionals and comparing with some referencedata for some selected molecules. For that purpose, we are describing DFT, and differentforms that exist of this theory and everything needed for the calculation. Then, the hardesttask of this part was to build scripts that allow to automatize the whole process, and buildinga clever and relational database to store all relevant information. Finally, some calculationswere performed using those scripts and where we compare several DFT functionals withpublished information.
YR 2021
FD 2021
LK https://uvadoc.uva.es/handle/10324/49624
UL https://uvadoc.uva.es/handle/10324/49624
LA eng
NO Departamento de Química Física y Química Inorgánica
DS UVaDOC
RD 17-jul-2024