Background and activities
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 which do no necessarily represent eigenstates of the electron number operator.
Scientific, academic and artistic work
Displaying a selection of activities. See all publications in the database
- (2020) eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods. Journal of Chemical Physics. vol. 152 (18).
- (2020) The spectrum of the atomic orbital overlap matrix and the locality of the virtual electronic density matrix. Molecular Physics. vol. 118 (21-22).
- (2019) Convergence acceleration for the multilevel Hartree-Fock model. Molecular Physics.
- (2017) Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models. Journal of Chemical Physics. vol. 146 (14).
- (2017) Density-Based Multilevel Hartree-Fock Model. Journal of Chemical Theory and Computation. vol. 13 (11).
- (2017) Tautomerization of thymine using ultraviolet light. Langmuir. vol. 33 (38).
- (2016) Characterization and generation of local occupied and virtual Hartree-Fock orbitals. Chemical Reviews. vol. 116 (5).
- (2016) Generalising localisation schemes of orthogonal orbitals to the localisation of non-orthogonal orbitals. Molecular Physics.
- (2014) A perspective on the localizability of Hartree-Fock orbitals. Theoretical Chemistry Accounts. vol. 133.
- (2013) Pipek-Mezey localization of occupied and virtual orbitals. Journal of Computational Chemistry. vol. 34.
- (2013) Local Hartree-Fock orbitals using a three-level optimization strategy for the energy. Journal of Computational Chemistry. vol. 34.
- (2013) Localized orbitals from basis sets augmented with diffuse functions. Journal of Chemical Physics. vol. 138.
- (2013) The divide-expand-consolidate MP2 scheme goes massively parallel. Molecular Physics. vol. 111 (9-11).
- (2012) Orbital localization using fourth central moment minimization. Journal of Chemical Physics. vol. 137.
- (2012) Trust-region minimization of orbital localization functions. Journal of Chemical Theory and Computation. vol. 8.
- (2012) The divide-expand-consolidate family of coupled cluster methods: numerical illustrations using second order Møller-Plesset perturbation theory. Journal of Chemical Physics. vol. 136.
- (2012) MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme. Physical Chemistry, Chemical Physics - PCCP. vol. 14 (45).
- (2009) Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations. Journal of Physical Chemistry A. vol. 113 (30).
- (2013) Local Hartree-Fock orbitals; characterization, structure and optimization. 2013.
- (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) Local Hartree--Fock orbitals and electronic properties of the molecule. International Society for Theoretical Chemical Physics ; 2016-07-17 - 2016-07-22.
- (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) 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) Local occupied and virtual Hartree-Fock orbitals. 7th Molecular Quantum Mechanics Congress ; 2013-06-02 - 2013-06-07.
- (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.