Ida-Marie Høyvik

About

Research

My research is focused at developing electronic-structure models for molecular systems. Previously my research was directed towards low-scaling and multilevel approaches in mean-field and correlated (coupled cluster) approaches, but I am currently working on developing wave function models for systems where electron number is not a conserved quantity.

In a project funded by the Research Council of Norway I am developing particle-breaking wave functions for molecules involved in electron transport. With funding from Center for Advanced Study (CAS) as a Young CAS Fellow 2022-2024 I am exploring how to exploit the particle-breaking framework for redox processes.

Electron structure chemistry

Publications

2024

Paul, Regina; Folkestad, Sarai Dery; Sannes, Bendik Støa; Høyvik, Ida-Marie. (2024) Particle-Breaking Unrestricted Hartree-Fock Theory for Open Molecular Systems. Journal of Physical Chemistry A
Academic article

2023

Skeidsvoll, Andreas Sæther; Koch, Henrik; Høyvik, Ida-Marie. (2023) Real-time coupled-cluster approaches for electronic multiphoton processes in atoms and molecules. Doctoral theses at NTNU (227)
Doctoral dissertation
Matveeva, Regina; Folkestad, Sarai Dery; Høyvik, Ida-Marie. (2023) Particle-breaking Hartree-Fock Theory for open molecular systems. Journal of Physical Chemistry A
Article in business/trade/industry journal

2022

Wiik, Kristine; Høyvik, Ida-Marie; Unneberg, Erik; Jensen, Tomas Lunde; Swang, Ole. (2022) Unimolecular Decomposition Reactions of Picric Acid and its Methylated Derivatives — A DFT Study. Journal of Physical Chemistry A
Academic article
Bolstad, Torstein; Høyvik, Ida-Marie; Lundheim, Lars Magne; Nome, Morten Andreas; Rønning, Frode. (2022) Study programme driven engineering education: interplay between mathematics and engineering subjects. Teaching Mathematics and its Applications
Academic article
Hutcheson, Anders; Høyvik, Ida-Marie. (2022) Convergence of the electronic density for a target region in cluster models of a NH <inf>3</inf> molecular crystal. Journal of Mathematical Chemistry
Academic article

2021

Goletto, Linda; Kjønstad, Eirik Fadum; Folkestad, Sarai D.; Høyvik, Ida-Marie; Koch, Henrik. (2021) Linear-Scaling Implementation of Multilevel Hartree-Fock Theory. Journal of Chemical Theory and Computation
Academic article
Hutcheson, Anders; Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik; Høyvik, Ida-Marie. (2021) Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models. Journal of Computational Chemistry
Academic article
Matveeva, Regina; Erichsen, Merete Falck; Koch, Henrik; Høyvik, Ida-Marie. (2021) The effect of midbond functions on interaction energies computed using MP2 and CCSD(T). Journal of Computational Chemistry
Academic article

2020

Høyvik, Ida-Marie. (2020) The spectrum of the atomic orbital overlap matrix and the locality of the virtual electronic density matrix. Molecular Physics
Academic article
Koch, Henrik; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Folkestad, Sarai Dery; Giovannini, Tommaso. (2020) eT - an electronic structure program.
Software
Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Myhre, Rolf Heilemann; Andersen, Josefine; Balbi, Alice; Coriani, Sonia. (2020) eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods. Journal of Chemical Physics
Academic article

2019

Høyvik, Ida-Marie. (2019) Convergence acceleration for the multilevel Hartree-Fock model. Molecular Physics
Academic article

2017

Vinje, Jakob; Falck, Merete; Mazzola, Federico; Cooil, Simon Phillip; Koch, Henrik; Høyvik, Ida-Marie. (2017) Tautomerization of thymine using ultraviolet light. Langmuir
Academic article
Høyvik, Ida-Marie; Heilemann Myhre, Rolf; Koch, Henrik. (2017) Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models. Journal of Chemical Physics
Academic article
Sæther, Sandra; Kjærgaard, Thomas; Koch, Henrik; Høyvik, Ida-Marie. (2017) Density-Based Multilevel Hartree-Fock Model. Journal of Chemical Theory and Computation
Academic article

2016

Falck, Merete; Høyvik, Ida-Marie; Koch, Henrik. (2016) A Study of Thymine to Support Experimentalists. NTNU-IKJ
Masters thesis
Folkestad, Sarai Dery; Høyvik, Ida-Marie. (2016) Coupled Cluster for High-Spin Open-Shell Systems. NTNU-IKJ
Masters thesis
Kjønstad, Eirik F.; Koch, Henrik; Høyvik, Ida-Marie. (2016) Symmetric Coupled Cluster Theory. NTNU-IKJ
Masters thesis
Høyvik, Ida-Marie; Jørgensen, Poul; Olsen, Jeppe. (2016) Generalising localisation schemes of orthogonal orbitals to the localisation of non-orthogonal orbitals. Molecular Physics
Academic article
Høyvik, Ida-Marie; Jørgensen, Poul. (2016) Characterization and generation of local occupied and virtual Hartree-Fock orbitals. Chemical Reviews
Academic literature review
Dundas, Karen Oda Hjorth; Høyvik, Ida-Marie; Koch, Henrik. (2016) Density-Based Formulation of Multi-Level Hartree-Fock Theory. NTNU, IKJ
Masters thesis
Stakvik, Linda; Høyvik, Ida-Marie; Koch, Henrik. (2016) Using Localized Molecular Orbitals in the Multi-level Coupled Cluster Approach. NTNU, IKJ
Masters thesis

2014

Høyvik, Ida-Marie; Kristensen, Kasper; Kjærgaard, Thomas; Jørgensen, Poul. (2014) A perspective on the localizability of Hartree-Fock orbitals. Theoretical Chemistry Accounts
Academic article

2013

Kristensen, Kasper; Kjærgaard, Thomas; Høyvik, Ida-Marie; Ettenhuber, Patrick; Jørgensen, Poul; Jansik, Branislav. (2013) The divide-expand-consolidate MP2 scheme goes massively parallel. Molecular Physics
Academic article
Høyvik, Ida-Marie; Jørgensen, Poul. (2013) Localized orbitals from basis sets augmented with diffuse functions. Journal of Chemical Physics
Academic article
Høyvik, Ida-Marie; Jansik, Branislav; Kristensen, Kasper; Jørgensen, Poul. (2013) Local Hartree-Fock orbitals using a three-level optimization strategy for the energy. Journal of Computational Chemistry
Academic article
Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul. (2013) Pipek-Mezey localization of occupied and virtual orbitals. Journal of Computational Chemistry
Academic article
Høyvik, Ida-Marie. (2013) Local Hartree-Fock orbitals; characterization, structure and optimization. Aarhus Universitetsforlag Aarhus Universitetsforlag
Doctoral dissertation

Journal publications

Paul, Regina; Folkestad, Sarai Dery; Sannes, Bendik Støa; Høyvik, Ida-Marie. (2024) Particle-Breaking Unrestricted Hartree-Fock Theory for Open Molecular Systems. Journal of Physical Chemistry A
Academic article
Matveeva, Regina; Folkestad, Sarai Dery; Høyvik, Ida-Marie. (2023) Particle-breaking Hartree-Fock Theory for open molecular systems. Journal of Physical Chemistry A
Article in business/trade/industry journal
Wiik, Kristine; Høyvik, Ida-Marie; Unneberg, Erik; Jensen, Tomas Lunde; Swang, Ole. (2022) Unimolecular Decomposition Reactions of Picric Acid and its Methylated Derivatives — A DFT Study. Journal of Physical Chemistry A
Academic article
Bolstad, Torstein; Høyvik, Ida-Marie; Lundheim, Lars Magne; Nome, Morten Andreas; Rønning, Frode. (2022) Study programme driven engineering education: interplay between mathematics and engineering subjects. Teaching Mathematics and its Applications
Academic article
Hutcheson, Anders; Høyvik, Ida-Marie. (2022) Convergence of the electronic density for a target region in cluster models of a NH <inf>3</inf> molecular crystal. Journal of Mathematical Chemistry
Academic article
Goletto, Linda; Kjønstad, Eirik Fadum; Folkestad, Sarai D.; Høyvik, Ida-Marie; Koch, Henrik. (2021) Linear-Scaling Implementation of Multilevel Hartree-Fock Theory. Journal of Chemical Theory and Computation
Academic article
Hutcheson, Anders; Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik; Høyvik, Ida-Marie. (2021) Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models. Journal of Computational Chemistry
Academic article
Matveeva, Regina; Erichsen, Merete Falck; Koch, Henrik; Høyvik, Ida-Marie. (2021) The effect of midbond functions on interaction energies computed using MP2 and CCSD(T). Journal of Computational Chemistry
Academic article
Høyvik, Ida-Marie. (2020) The spectrum of the atomic orbital overlap matrix and the locality of the virtual electronic density matrix. Molecular Physics
Academic article
Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Myhre, Rolf Heilemann; Andersen, Josefine; Balbi, Alice; Coriani, Sonia. (2020) eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods. Journal of Chemical Physics
Academic article
Høyvik, Ida-Marie. (2019) Convergence acceleration for the multilevel Hartree-Fock model. Molecular Physics
Academic article
Vinje, Jakob; Falck, Merete; Mazzola, Federico; Cooil, Simon Phillip; Koch, Henrik; Høyvik, Ida-Marie. (2017) Tautomerization of thymine using ultraviolet light. Langmuir
Academic article
Høyvik, Ida-Marie; Heilemann Myhre, Rolf; Koch, Henrik. (2017) Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models. Journal of Chemical Physics
Academic article
Sæther, Sandra; Kjærgaard, Thomas; Koch, Henrik; Høyvik, Ida-Marie. (2017) Density-Based Multilevel Hartree-Fock Model. Journal of Chemical Theory and Computation
Academic article
Høyvik, Ida-Marie; Jørgensen, Poul; Olsen, Jeppe. (2016) Generalising localisation schemes of orthogonal orbitals to the localisation of non-orthogonal orbitals. Molecular Physics
Academic article
Høyvik, Ida-Marie; Jørgensen, Poul. (2016) Characterization and generation of local occupied and virtual Hartree-Fock orbitals. Chemical Reviews
Academic literature review
Høyvik, Ida-Marie; Kristensen, Kasper; Kjærgaard, Thomas; Jørgensen, Poul. (2014) A perspective on the localizability of Hartree-Fock orbitals. Theoretical Chemistry Accounts
Academic article
Kristensen, Kasper; Kjærgaard, Thomas; Høyvik, Ida-Marie; Ettenhuber, Patrick; Jørgensen, Poul; Jansik, Branislav. (2013) The divide-expand-consolidate MP2 scheme goes massively parallel. Molecular Physics
Academic article
Høyvik, Ida-Marie; Jørgensen, Poul. (2013) Localized orbitals from basis sets augmented with diffuse functions. Journal of Chemical Physics
Academic article
Høyvik, Ida-Marie; Jansik, Branislav; Kristensen, Kasper; Jørgensen, Poul. (2013) Local Hartree-Fock orbitals using a three-level optimization strategy for the energy. Journal of Computational Chemistry
Academic article
Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul. (2013) Pipek-Mezey localization of occupied and virtual orbitals. Journal of Computational Chemistry
Academic article
Kristensen, Kasper; Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul; Kjærgaard, Thomas; Reine, Simen Sommerfelt. (2012) MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme. Physical Chemistry, Chemical Physics - PCCP
Academic article
Høyvik, Ida-Marie; Kristensen, Kasper; Jansik, Branislav; Jørgensen, Poul. (2012) The divide-expand-consolidate family of coupled cluster methods: numerical illustrations using second order Møller-Plesset perturbation theory. Journal of Chemical Physics
Academic article
Høyvik, Ida-Marie; Jørgensen, Poul; Jansik, Branislav. (2012) Trust-region minimization of orbital localization functions. Journal of Chemical Theory and Computation
Academic article
Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul. (2012) Orbital localization using fourth central moment minimization. Journal of Chemical Physics
Academic article
Sparta, Manuel; Høyvik, Ida-Marie; Toffoli, Daniele; Christiansen, Ove. (2009) Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations. Journal of Physical Chemistry A
Academic article

Report

Skeidsvoll, Andreas Sæther; Koch, Henrik; Høyvik, Ida-Marie. (2023) Real-time coupled-cluster approaches for electronic multiphoton processes in atoms and molecules. Doctoral theses at NTNU (227)
Doctoral dissertation
Falck, Merete; Høyvik, Ida-Marie; Koch, Henrik. (2016) A Study of Thymine to Support Experimentalists. NTNU-IKJ
Masters thesis
Folkestad, Sarai Dery; Høyvik, Ida-Marie. (2016) Coupled Cluster for High-Spin Open-Shell Systems. NTNU-IKJ
Masters thesis
Kjønstad, Eirik F.; Koch, Henrik; Høyvik, Ida-Marie. (2016) Symmetric Coupled Cluster Theory. NTNU-IKJ
Masters thesis
Dundas, Karen Oda Hjorth; Høyvik, Ida-Marie; Koch, Henrik. (2016) Density-Based Formulation of Multi-Level Hartree-Fock Theory. NTNU, IKJ
Masters thesis
Stakvik, Linda; Høyvik, Ida-Marie; Koch, Henrik. (2016) Using Localized Molecular Orbitals in the Multi-level Coupled Cluster Approach. NTNU, IKJ
Masters thesis
Høyvik, Ida-Marie. (2013) Local Hartree-Fock orbitals; characterization, structure and optimization. Aarhus Universitetsforlag Aarhus Universitetsforlag
Doctoral dissertation
Høyvik, Ida-Marie; Koch, Henrik. (2010) Part A: Structures and conformational energies of selected fluoropropenes. Part B: Alternative forms of exchange correlation functionsals derived from pair-creation transformations. NTNU, Institutt for kjemi
Masters thesis

PRODUKT

Koch, Henrik; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Folkestad, Sarai Dery; Giovannini, Tommaso. (2020) eT - an electronic structure program.
Software

Teaching

Courses

Knowledge Transfer