Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/49624
Título
High dimensional neural network potentials: software development and application to nitrogen centered radicals
Autor
Director o Tutor
Año del Documento
2021
Titulación
Máster en Química Teórica y Modelización Computacional
Resumen
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 calculation. Then, the hardest
task of this part was to build scripts that allow to automatize the whole process, and building
a clever and relational database to store all relevant information. Finally, some calculations
were performed using those scripts and where we compare several DFT functionals with
published information.
Palabras Clave
DFT
Machine learning
Departamento
Departamento de Química Física y Química Inorgánica
SCM Company, the Netherlands
SCM Company, the Netherlands
Idioma
eng
Derechos
openAccess
Aparece en las colecciones
- Trabajos Fin de Máster UVa [6334]
Ficheros en el ítem
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