Ida-Marie Høyvik

Om

Forskning

Mi forskning er fokusert rundt utvikling av elektronstrukturteori for molekyl og molekylære system. Tidlegare har eg primært fokusert på kostnadseffektive (med tanke på reknekraft) algoritmer og modeller innanfor coupled-cluster bølgefunksjoner, samt mange-nivå skildringer der ein bruker ulike teorinivå for ulike deler av det molekylære systemet. Noverande interesser er å utvikle bølgefunksjonsmodeller for molekylære system der talet på elektron ikkje er ein bevart storleik, som følge av likevekts eller ikkje-likevekts vekselverknad med omgjevnadane.

I eit prosjekt finansiert av Norges Forskningsråd utvikler eg ein modell for ein partikkel-brytande bølgefunksjon for molekyl, og med finansiering frå Senter for Grunnforskning som Young CAS Fellow 2022-2024 har eg utforska korleis dette kan knyttast til skildring av redoksprosesser.

Publikasjoner

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
Vitenskapelig artikkel

2023

Matveeva, Regina; Folkestad, Sarai Dery; Høyvik, Ida-Marie. (2023) Particle-breaking Hartree-Fock Theory for open molecular systems. Journal of Physical Chemistry A
Fagartikkel
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)
Doktorgradsavhandling

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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel

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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel

2020

Høyvik, Ida-Marie. (2020) The spectrum of the atomic orbital overlap matrix and the locality of the virtual electronic density matrix. Molecular Physics
Vitenskapelig artikkel
Koch, Henrik; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Folkestad, Sarai Dery; Giovannini, Tommaso. (2020) eT - an electronic structure program.
Programvare
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
Vitenskapelig artikkel

2019

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

2017

Vinje, Jakob; Falck, Merete; Mazzola, Federico; Cooil, Simon Phillip; Koch, Henrik; Høyvik, Ida-Marie. (2017) Tautomerization of thymine using ultraviolet light. Langmuir
Vitenskapelig artikkel
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
Vitenskapelig artikkel
Sæther, Sandra; Kjærgaard, Thomas; Koch, Henrik; Høyvik, Ida-Marie. (2017) Density-Based Multilevel Hartree-Fock Model. Journal of Chemical Theory and Computation
Vitenskapelig artikkel

2016

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

2014

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

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
Vitenskapelig artikkel
Høyvik, Ida-Marie; Jørgensen, Poul. (2013) Localized orbitals from basis sets augmented with diffuse functions. Journal of Chemical Physics
Vitenskapelig artikkel
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
Vitenskapelig artikkel
Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul. (2013) Pipek-Mezey localization of occupied and virtual orbitals. Journal of Computational Chemistry
Vitenskapelig artikkel
Høyvik, Ida-Marie. (2013) Local Hartree-Fock orbitals; characterization, structure and optimization. Aarhus Universitetsforlag Aarhus Universitetsforlag
Doktorgradsavhandling

Tidsskriftspublikasjoner

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
Vitenskapelig artikkel
Matveeva, Regina; Folkestad, Sarai Dery; Høyvik, Ida-Marie. (2023) Particle-breaking Hartree-Fock Theory for open molecular systems. Journal of Physical Chemistry A
Fagartikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
Høyvik, Ida-Marie. (2020) The spectrum of the atomic orbital overlap matrix and the locality of the virtual electronic density matrix. Molecular Physics
Vitenskapelig artikkel
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
Vitenskapelig artikkel
Høyvik, Ida-Marie. (2019) Convergence acceleration for the multilevel Hartree-Fock model. Molecular Physics
Vitenskapelig artikkel
Vinje, Jakob; Falck, Merete; Mazzola, Federico; Cooil, Simon Phillip; Koch, Henrik; Høyvik, Ida-Marie. (2017) Tautomerization of thymine using ultraviolet light. Langmuir
Vitenskapelig artikkel
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
Vitenskapelig artikkel
Sæther, Sandra; Kjærgaard, Thomas; Koch, Henrik; Høyvik, Ida-Marie. (2017) Density-Based Multilevel Hartree-Fock Model. Journal of Chemical Theory and Computation
Vitenskapelig artikkel
Høyvik, Ida-Marie; Jørgensen, Poul; Olsen, Jeppe. (2016) Generalising localisation schemes of orthogonal orbitals to the localisation of non-orthogonal orbitals. Molecular Physics
Vitenskapelig artikkel
Høyvik, Ida-Marie; Jørgensen, Poul. (2016) Characterization and generation of local occupied and virtual Hartree-Fock orbitals. Chemical Reviews
Vitenskapelig oversiktsartikkel/review
Høyvik, Ida-Marie; Kristensen, Kasper; Kjærgaard, Thomas; Jørgensen, Poul. (2014) A perspective on the localizability of Hartree-Fock orbitals. Theoretical Chemistry Accounts
Vitenskapelig artikkel
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
Vitenskapelig artikkel
Høyvik, Ida-Marie; Jørgensen, Poul. (2013) Localized orbitals from basis sets augmented with diffuse functions. Journal of Chemical Physics
Vitenskapelig artikkel
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
Vitenskapelig artikkel
Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul. (2013) Pipek-Mezey localization of occupied and virtual orbitals. Journal of Computational Chemistry
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
Høyvik, Ida-Marie; Jørgensen, Poul; Jansik, Branislav. (2012) Trust-region minimization of orbital localization functions. Journal of Chemical Theory and Computation
Vitenskapelig artikkel
Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul. (2012) Orbital localization using fourth central moment minimization. Journal of Chemical Physics
Vitenskapelig artikkel
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
Vitenskapelig artikkel

Rapport

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)
Doktorgradsavhandling
Falck, Merete; Høyvik, Ida-Marie; Koch, Henrik. (2016) A Study of Thymine to Support Experimentalists. NTNU-IKJ
Mastergradsoppgave
Folkestad, Sarai Dery; Høyvik, Ida-Marie. (2016) Coupled Cluster for High-Spin Open-Shell Systems. NTNU-IKJ
Mastergradsoppgave
Kjønstad, Eirik F.; Koch, Henrik; Høyvik, Ida-Marie. (2016) Symmetric Coupled Cluster Theory. NTNU-IKJ
Mastergradsoppgave
Dundas, Karen Oda Hjorth; Høyvik, Ida-Marie; Koch, Henrik. (2016) Density-Based Formulation of Multi-Level Hartree-Fock Theory. NTNU, IKJ
Mastergradsoppgave
Stakvik, Linda; Høyvik, Ida-Marie; Koch, Henrik. (2016) Using Localized Molecular Orbitals in the Multi-level Coupled Cluster Approach. NTNU, IKJ
Mastergradsoppgave
Høyvik, Ida-Marie. (2013) Local Hartree-Fock orbitals; characterization, structure and optimization. Aarhus Universitetsforlag Aarhus Universitetsforlag
Doktorgradsavhandling
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
Mastergradsoppgave

PRODUKT

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

Undervisning

Emner

Formidling