Browsing NTNU Open by Author "Høyvik, Ida-Marie"
Now showing items 1-20 of 27
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A Study of Thymine to Support Experimentalists - Interaction Energies and Core Ionisation Energies
Falck, Merete (Master thesis, 2016)This thesis aims at investigating the interaction energies between two thymine molecules at different geometries, discussing select wave function based approaches for finding interaction energies, and looking closer at the ... -
Asynchronous and Infinite Replica Exchange Transition Interface Sampling
Zhang, Daniel Tianhou (Doctoral theses at NTNU;2024:215, Doctoral thesis, 2024)A possible alternative to running chemical experiments in the laboratory could be to conduct them digitally instead, by running computer simulations. One prominent simulation technique is Molecular Dynamics (MD), which ... -
Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models
Høyvik, Ida-Marie; Heilemann Myhre, Rolf; Koch, Henrik (Journal article; Peer reviewed, 2017)In this article, we present a black-box approach for the selection of orbital spaces when computing core excitation energies in the multilevel coupled cluster (MLCC) framework. Information available from the lower level ... -
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 ... -
Coupled cluster investigations of spectroscopic properties in molecular and crystalline systems
Hutcheson, Anders (Doctoral theses at NTNU;2022:343, Doctoral thesis, 2022)Theoretical studies of spectroscopic properties are of great value, both by themselves and in combination with experiments. The highly accurate coupled cluster methods are attractive options for such studies. Due to their ... -
Density-Based Formulation of Multi-Level Hartree-Fock Theory
Dundas, Karen Oda Hjorth (Master thesis, 2016)A scheme for multi-level (embedded) Hartree-Fock theory is developed. The goal is to reduce computational costs by treating different parts of an electronic system with different degrees of accuracy. In this thesis, a ... -
Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models
Hutcheson, Anders; Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik; Høyvik, Ida-Marie (Peer reviewed; Journal article, 2021)n this article, we use two extensively studied systems, a retinal model system and azobenzene, to explore the use of coupled cluster models for describing ground and singlet excited state potential energy surfaces of ... -
Efficient algorithms for coupled cluster with approximate triples for larger molecular systems
Paul, Alexander C. (Doctoral theses at NTNU;2021:339, Doctoral thesis, 2021)Spectroscopic techniques are widely used to study matter in a non-invasive manner. With increasing complexity of the experiments conducted, theoretical simulations become more important to gain additional insight into the ... -
En undersøkelse av de termodynamiske og dielektriske egenskapene til primitive og ikke-primitive elektrolyttmodeller i grensen for uendelig fortynning ved bruk av en enklest mulig grunnprinsippstilnærming
Ellingsen, Lodin (Master thesis, 2020)Elektrolyttmodeller kan klassifiseres som primitiv eller ikke-primitiv. Primitive modeller representerer ikke løsningsmidlet som partikler eller molekyler, men som et dielektrisk kontinuum karakterisert av en permittivitet. ... -
Equilibrium geometry optimization using a multilevel Hartree-Fock wave function
Tveten, Åsmund Haugen (Master thesis, 2020)Optimering av likevektsgeometrier er et viktig trinn i studiet av diverse molekylære egenskaper. Mangle slike egenskaper er lokale, hovedsaklig knyttet til en liten region av det totale molekylære systemet. Dette gjør ... -
Fotoisomeringsstudie av 5,6-dihydrodibenso[c,g][1,2]diazocin med ikke-adiabatisk molekyldynamikk
Buvarp, Fredrik (Master thesis, 2023)5,6-Dihydrodibenso[c,g][1,2]diazocin er en azobensen som nylig ble karakterisert som fotobryter. Den har en etylbro mellom orto-posisjonene av fenylgruppene som gjør at den får noen svært interessante egenskaper. Den mest ... -
Modeling enviromental effects with coupled cluster and particle-breaking Hartree-Fock theory
Paul, Regina (Doctoral theses at NTNU;2024:159, Doctoral thesis, 2024)Chemical phenomena commonly occur within specific environments, such as solutions or surfaces. An emerging area, termed on-water catalysis, exemplifies this, where chemical reactions experience significant acceleration at ... -
Multiscale models for large molecular systems: from development to applications
Goletto, Linda (Doctoral theses at NTNU;2023:17, Doctoral thesis, 2023)The atomistic description of complex molecular systems, such as solutions and biological moieties, requires some sort of compromise between computational efforts and accuracy. Low-level models can treat thousands of atoms, ... -
A Photoemission Journey: From Core-Level Spectroscopy on Anti-Icing Coatings to Spin-Resolved Band Mapping of Topological Surface States
Åsland, Anna Cecilie (Doctoral theses at NTNU;2024:442, Doctoral thesis, 2024)Photoemission techniques are among the most used and treasured tools in surface science. In such techniques, the chemistry and electronic properties of materials can be accessed, by illuminating surfaces with light and ... -
Real-time coupled-cluster approaches for electronic multiphoton processes in atoms and molecules
Skeidsvoll, Andreas Sæther (Doctoral theses at NTNU;2023:227, Doctoral thesis, 2023)This thesis explores time-dependent coupled cluster (TDCC) and time-dependent equation-of-motion coupled cluster (TD-EOM-CC) methods in quantum chemistry. As part of the thesis work, these methods were integrated into the ... -
Reduced orbital space coupled cluster calculations using a multilevel Hartree-Fock wave function
Sæther, Sandra (Master thesis, 2017)Embedding, or multilevel, schemes have become exceedingly popular in recent years. The idea is to divide the system into an active part, which is treated by an accurate quantum mechanical method, and then treat the rest ... -
Response Theory Based Methods for Electronic Transport
Lexander, Marcus Takvam (Master thesis, 2021)Nanoelektronikk er er fagfelt som blir mer og mer relevant nå som elektronikk blir mindre og raskere, og med rask utvikling av teknologier som superledere og kvantedatamaskiner. Dette er et forskningsfelt der det har vært ... -
Simulating the unwinding of DNA - Method development, application and didactic dissemination.
Dahlen, Oda (Doctoral theses at NTNU;2019:13, Doctoral thesis, 2019)Understanding diseases related to DNA requires insight into the nature of DNA dynamics, specifically how the dynamics affects the equilibrium properties. The mesoscopic Peyrard-Bishop-Dauxois model has been able to ... -
State of the art for temperature dependence in Green's function methods for electronic structure
Lexander, Marcus Takvam (Bachelor thesis, 2020)_ -
Study programme driven engineering education: interplay between mathematics and engineering subjects
Bolstad, Torstein; Høyvik, Ida-Marie; Lundheim, Lars Magne; Nome, Morten Andreas; Rønning, Frode (Peer reviewed; Journal article, 2022)This paper presents a report from an early phase of the project Mathematics as a Thinking Tool. The primary goal of this project is to increase engineering students’ perception of the relevance of mathematics by developing ...