• An efficient algorithm for Cholesky decomposition of electron repulsion integrals 

      Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik (Journal article; Peer reviewed, 2019)
      Approximating the electron repulsion integrals using inner projections is a well-established approach to reduce the computational demands of electronic structure calculations. Here, we present a two-step Cholesky decomposition ...
    • Coupled Cluster for High-Spin Open-Shell Systems - A Mixed Orbital Approach 

      Folkestad, Sarai Dery (Master thesis, 2016)
      The description of high-spin open-shell systems with coupled cluster (CC) theory presents problems not encountered in the closed-shell case. Spin-contamination and additional computational cost compared to closed-shell ...
    • Multilevel coupled cluster methods for large molecular systems 

      Folkestad, Sarai Dery (Doctoral theses at NTNU;2020:240, Doctoral thesis, 2020)
      The coupled cluster hierarchy of models can be used to accurately describe electronic excitations in molecular systems. However, the standard coupled cluster models are expensive and their cost severely limits the size of ...