Tesi etd-06202025-181011 |
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Tipo di tesi
Tesi di laurea magistrale
Autore
GUIDONE, TERESA
URN
etd-06202025-181011
Titolo
A Cholesky-based CASSCF implementation for
atoms and molecules in strong magnetic fields
Dipartimento
CHIMICA E CHIMICA INDUSTRIALE
Corso di studi
CHIMICA
Relatori
relatore Prof. Lipparini, Filippo
supervisore Prof.ssa Stopkowicz, Stella
supervisore Prof.ssa Stopkowicz, Stella
Parole chiave
- casscf
- Cholesky decomposition
- electronic structure
- magnetic white dwarfs
- non-perturbative magnetic field
Data inizio appello
14/07/2025
Consultabilità
Non consultabile
Data di rilascio
14/07/2028
Riassunto
In this thesis, we contributed to the field of quantum chemistry in the presence of external magnetic fields in the non-perturbative regime. In particular, we achieved an implementation of a first-order state-average complex algebra-based Complete Active Space Self-Consistent Field (CASSCF) algorithm that includes the exploitation of point group symmetry and using the Cholesky Decomposition (CD) of the Electron Repulsion Integral (ERI) matrix. The new code extends the existing CASSCF algorithm available in the CFOUR package.
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