Master thesis

Simon Elias Schrader, UiO, 2021/2022

https://github.com/schraderSimon/masterthesis

This is the GitHub page for the code used in Simon Elias Schrader's master thesis in Computational Science: Chemistry at the University of Oslo, spring 2022.

The folder structure is as follows:

• The tex folder has tex data.
• The code folder contains all code created by us.
  • Inside of the code folder, the folder systems contains the following folders:
    • coupled_cluster contains files to create the plots and tables in chapter 7, e.g. WF-CCEVC and AMP-CCEVC.
    • HF_geom_groundstate, HF_geom_ExcitedStates, HF_geom_tweakRepulsion contain files to create the plots and tables in chapter 6.
    • quantum_computing contains files to create the plots and tables in chapter 8.
    • matrix_system contains files to create the plots with the EVC example (fig 2.1).
    • concepts contains files to create the other plots in the theory and method chapters. It has it's own readme.
    • libraries contains the "back bone" of the thesis, containing many of the necessary algorithms to perform EVC. It has it's own Readme.
    • test contains a single test file, which runs some basic tests to test that our algorithms work as they should (EVC methods being approximately exact or better at sample geometries; the correct ordering of natural orbitals, the continuity of Procrustes orbitals).

In order to run our code, pyscf 2.0.1 , qiskit 0.20.0, qiskit_nature 0.3.2, openFermion1.4.0.dev0 and opt_einsumv3.3.0 need to be installed. In addition, quantum systems by Ø. Schøyen is required, as well as Ø. Schøyen's coupled cluster code, which is private. In general, we think that the file names are quite self explanatory. However, for the concepts and libraries folders, we added readme files that describe (briefly) what is contained in the individual files.