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English

Ida-Marie Høyvik

Ida-Marie Høyvik

Førsteamanuensis
Institutt for kjemi
Fakultet for naturvitenskap

ida-marie.hoyvik@ntnu.no
73596957 Realfagbygget, D3-139, Gløshaugen
Om Publikasjoner Undervisning Formidling

Om

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.

Kompetanseord

  • Elektronstrukturteori

Publikasjoner

  • Kronologisk
  • Etter kategori
  • Se alle publikasjoner i Cristin

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
  • 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
  • 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

2021

  • 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
  • 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

2020

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

2019

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

2017

  • Sæther, Sandra; Kjærgaard, Thomas; Koch, Henrik; Høyvik, Ida-Marie. (2017) Density-Based Multilevel Hartree-Fock Model. Journal of Chemical Theory and Computation
    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

2016

  • 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; Jørgensen, Poul; Olsen, Jeppe. (2016) Generalising localisation schemes of orthogonal orbitals to the localisation of non-orthogonal orbitals. Molecular Physics
    Vitenskapelig artikkel

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

2012

  • 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; Jansik, Branislav; Jørgensen, Poul. (2012) Orbital localization using fourth central moment minimization. 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
  • 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

2009

  • 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

Tidsskriftspublikasjoner

  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • Sæther, Sandra; Kjærgaard, Thomas; Koch, Henrik; Høyvik, Ida-Marie. (2017) Density-Based Multilevel Hartree-Fock Model. Journal of Chemical Theory and Computation
    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
  • 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; 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; 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; Jansik, Branislav; Jørgensen, Poul. (2013) Pipek-Mezey localization of occupied and virtual orbitals. Journal of Computational Chemistry
    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; Jørgensen, Poul. (2013) Localized orbitals from basis sets augmented with diffuse functions. Journal of Chemical Physics
    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; Jansik, Branislav; Jørgensen, Poul. (2012) Orbital localization using fourth central moment minimization. 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
  • 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
  • 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

  • Høyvik, Ida-Marie. (2013) Local Hartree-Fock orbitals; characterization, structure and optimization. Aarhus Universitetsforlag Aarhus Universitetsforlag
    Doktorgradsavhandling

PRODUKT

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

Undervisning

Emner

  • TKJ4510 - Anvendt teoretisk kjemi, fordypningsprosjekt
  • TKJ4530 - Nanoteknologi, fordypningsprosjekt
  • KJ2900 - Bachelorprosjekt i kjemi
  • KJ8206 - Videregående kvantekjemiske metoder
  • TKJ4170 - Kvantekjemi
  • KJ1041 - Fysikalsk kjemi: molekylær struktur

Formidling

2017

  • Poster
    Folkestad, Sarai Dery; Høyvik, Ida-Marie; Koch, Henrik. (2017) Multilevel coupled cluster theory for valence and core excited states. 11th Triennial Congress of the World Association of Theoretical and Computational Chemistry 2017-08-27 - 2017-09-01

2016

  • Vitenskapelig foredrag
    Høyvik, Ida-Marie. (2016) Local Hartree--Fock orbitals and electronic properties of the molecule. International Society for Theoretical Chemical Physics 2016-07-17 - 2016-07-22
  • Vitenskapelig foredrag
    Høyvik, Ida-Marie. (2016) Molecular orbital density matrix based Hartree-Fock energy optimization. Magical mystery tour of electron correlation, in Honour of Jeppe Olsen , Oslo, Norge 2016-10-24 - 2016-10-26

2014

  • Vitenskapelig foredrag
    Høyvik, Ida-Marie. (2014) Orbital transformations for localizing non-orthogonal molecular orbitals. Det 20. landsmøte i kjemi (seksjonen for kvantekjemi og modellering) 2014-10-29 - 2014-10-30

2013

  • Vitenskapelig foredrag
    Høyvik, Ida-Marie. (2013) Local occupied and virtual Hartree-Fock orbitals. 7th Molecular Quantum Mechanics Congress 2013-06-02 - 2013-06-07
  • Vitenskapelig foredrag
    Høyvik, Ida-Marie. (2013) On the localizability of orthonormal occupied and virtual Hartree-Fock orbitals. The VIIIth Congress of the International Society of Theoretical Chemical Physics 2013-08-25 - 2013-08-31
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