Blar i NTNU Open på forfatter "Høyvik, Ida-Marie"

Viser treff 21-26 av 26

    • Symmetric Coupled Cluster Theory 

      Kjønstad, Eirik Fadum (Master thesis, 2016)
      We introduce a novel coupled cluster formulation for the ground state, symmetric coupled cluster (SCC) theory, and an extension to excited states, molecular properties, and transition elements called symmetric equation of ...

    • The use of Green's Functions in Quantum Chemistry 

      Olsen, Sverre Emanuel Dårflot (Bachelor thesis, 2020)
      Modern quantum chemical calculations commonly use wave function based models or densitry functionaltheory (DFT). Using Green’s functions is an approach that has not been explored much, and is one thathas only been explored ...

    • Unimolecular Decomposition Reactions of Picric Acid and its Methylated Derivatives – A DFT Study 

      Wiik, Kristine (Master thesis, 2021)
      Til tross for at eksplosiver og andre energetiske materialer har blitt benyttet og studert i over hundre år, er forståelsen av deres følsomhet fremdeles svært begrenset. Gode modeller som forutsier følsomhet, kan gjøre ...

    • Unimolecular Decomposition Reactions of Picric Acid and its Methylated Derivatives — A DFT Study 

      Wiik, Kristine; Høyvik, Ida-Marie; Unneberg, Erik; Jensen, Tomas Lunde; Swang, Ole (Peer reviewed; Journal article, 2022)
      To handle energetic materials safely, it is important to have knowledge about their sensitivity. Density functional theory (DFT) has proven a valuable tool in the study of energetic materials, and in the current work, DFT ...

    • Using Localized Molecular Orbitals in the Multi-level Coupled Cluster Approach 

      Stakvik, Linda (Master thesis, 2016)
      In multi-level coupled cluster theory local orbitals have traditionally been generated us- ing Cholesky decomposition of the Hartree-Fock density matrix. Orbitals obtained through Cholesky decomposition are not very local ...

    • Valence excitation energies in multilevel coupled cluster 

      Jensen, Jon Espen (Master thesis, 2017)
      This is a benchmark study, for valence excitation energies in the multilevel coupled cluster (MLCC) framework. The information resulting from lower level of theory is used to generate correlated natural transition orbitals ...