Simen Kvaal

Researcher - Theoretical chemistry
Image of Simen Kvaal
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Room V 218
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Visiting address Sem Sælands vei 26 0371 Oslo
Postal address Postboks 1033 0315 Oslo

I am a researcher at the Hylleraas centre. My main interests are analysis and development of variational principles and computational methods for the solution of the non-relativistic Schrödinger equation for molecular systems, both stationary and explicitly time-dependent systems. I have done fundamental research in density-functional theory, coupled-cluster theory, multiconfigurational time-dependent Hartree theory, and developed novel algorithms for the numerical solution of nonlinear eigenvalue problems.

Late 2014, I was awarded an ERC starting grant, which dived into the very fundamentals of quantum theory by studying the bivariational principle. This is a generalization of the standard variational principle that is the foundation for almost every computational scheme for quantum mechanics.

In the academic year 2021–2022 I am leading a project at the Centre for Advanced Study (CAS) at the Academy of Science and Letters (DNVA) together with Prof. Thomas Bondo Pedersen. Our aim is to develop novel methods for the study of attosecond dynamics of molecular systems beyond the Born–Oppenheimer approximation.

I 2022 the project QOMBINE - Mathematics for quantum computation and manybody theory  was funded by the Research Council of Norway and the Faculty of Natural Sciences at UiO. The project, led by Prof. Nadia Slavila Larsen at the Department of Mathematics, is a unique interdisciplinary collaboration between researchers in mathematics, physics, and chemistry.

Tags: Chemistry, Theoretical chemistry, coupled cluster theory, density functional theory, manybody theor

Publications

  • Adamowicz, Ludwik; Kvaal, Simen; Lasser, Caroline & Pedersen, Thomas Bondo (2022). Laser-induced dynamic alignment of the HD molecule without the Born-Oppenheimer approximation. Journal of Chemical Physics. ISSN 0021-9606. doi: 10.1063/5.0101352. Full text in Research Archive
  • Kristiansen, Håkon Emil; Ofstad, Benedicte; Hauge, Eirill Strand; Aurbakken, Einar; Schøyen, Øyvind Sigmundson & Kvaal, Simen [Show all 7 contributors for this article] (2022). Linear and Nonlinear Optical Properties from TDOMP2 Theory. Journal of Chemical Theory and Computation. ISSN 1549-9618. 18(6), p. 3687–3702. doi: 10.1021/acs.jctc.1c01309. Full text in Research Archive
  • Kvaal, Simen; Laestadius, Andre; Tellgren, Erik Ingemar & Helgaker, Trygve (2021). Lower Semicontinuity of the Universal Functional in Paramagnetic Current-Density Functional Theory. The Journal of Physical Chemistry Letters. ISSN 1948-7185. 12(5), p. 1421–1425. doi: 10.1021/acs.jpclett.0c03422. Full text in Research Archive
  • Pedersen, Thomas Bondo; Kristiansen, Håkon Emil; Bodenstein, Tilmann; Kvaal, Simen & Schøyen, Øyvind Sigmundson (2021). Interpretation of Coupled-Cluster Many-Electron Dynamics in Terms of Stationary States. Journal of Chemical Theory and Computation. ISSN 1549-9618. 17(1), p. 388–404. doi: 10.1021/acs.jctc.0c00977. Full text in Research Archive
  • Bodenstein, Tilmann & Kvaal, Simen (2020). A state-specific multireference coupled-cluster method based on the bivariational principle. Journal of Chemical Physics. ISSN 0021-9606. 153(2). doi: 10.1063/5.0009429. Full text in Research Archive
  • Kvaal, Simen; Laestadius, Andre & Bodenstein, Tilmann (2020). Guaranteed convergence for a class of coupled-cluster methods based on Arponen's extended theory. Molecular Physics. ISSN 0026-8976. 118(19-20). doi: 10.1080/00268976.2020.1810349. Full text in Research Archive
  • Kristiansen, Håkon Emil; Schøyen, Øyvind Sigmundson; Kvaal, Simen & Pedersen, Thomas Bondo (2020). Numerical stability of time-dependent coupled-cluster methods for many-electron dynamics in intense laser pulses. Journal of Chemical Physics. ISSN 0021-9606. 152. doi: 10.1063/1.5142276. Full text in Research Archive
  • Faulstich, Fabian Maximilian; Laestadius, Andre; Legeza, Örs; Schneider, Reinhold & Kvaal, Simen (2019). Analysis of the Tailored Coupled-Cluster Method in Quantum Chemistry . SIAM Journal on Numerical Analysis. ISSN 0036-1429. 57(6), p. 2579–2607. doi: 10.1137/18M1171436. Full text in Research Archive
  • Faulstich, Fabian Maximilian; Máté, Mihály; Laestadius, Andre; Csirik, Mihály András; Veis, Libor & Antalik, Andrej [Show all 11 contributors for this article] (2019). Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer. Journal of Chemical Theory and Computation. ISSN 1549-9618. 15(4), p. 2206–2220. doi: 10.1021/acs.jctc.8b00960.
  • Laestadius, Andre; Tellgren, Erik; Penz, Markus; Ruggenthaler, Michael; Kvaal, Simen & Helgaker, Trygve (2019). Kohn–Sham Theory with Paramagnetic Currents: Compatibility and Functional Differentiability. Journal of Chemical Theory and Computation. ISSN 1549-9618. 15(7), p. 4003–4020. doi: 10.1021/acs.jctc.9b00141.
  • Pedersen, Thomas Bondo & Kvaal, Simen (2019). Symplectic integration and physical interpretation of time-dependent coupled-cluster theory. Journal of Chemical Physics. ISSN 0021-9606. 150. doi: 10.1063/1.5085390. Full text in Research Archive
  • Laestadius, Andre; Penz, Markus; Tellgren, Erik; Ruggenthaler, Michael; Kvaal, Simen & Helgaker, Trygve (2018). Generalized Kohn-Sham iteration on Banach spaces. Journal of Chemical Physics. ISSN 0021-9606. 149(16), p. 1–9. doi: 10.1063/1.5037790. Full text in Research Archive
  • Laestadius, Andre & Kvaal, Simen (2018). Analysis of the Extended Coupled-Cluster Method in Quantum Chemistry. SIAM Journal on Numerical Analysis. ISSN 0036-1429. 56(2), p. 660–683. doi: 10.1137/17M1116611. Full text in Research Archive
  • Tellgren, Erik; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen & Teale, Andrew Michael (2018). Uniform magnetic fields in density-functional theory. Journal of Chemical Physics. ISSN 0021-9606. 148(2), p. 1–19. doi: 10.1063/1.5007300.
  • Kvaal, Simen & Helgaker, Trygve (2015). Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory. Journal of Chemical Physics. ISSN 0021-9606. 143(18). doi: 10.1063/1.4934797.
  • Jarlebring, Elias; Kvaal, Simen & Michiels, Wim (2014). An inverse iteration method for eigenvalue problems with eigenvector nonlinearities. SIAM Journal on Scientific Computing. ISSN 1064-8275. 36(4), p. A1978–A2001. doi: 10.1137/130910014.
  • Kvaal, Simen; Ekström, Ulf Egil; Teale, Andrew Michael & Helgaker, Trygve (2014). Differentiable but exact formulation of density-functional theory. Journal of Chemical Physics. ISSN 0021-9606. 140(18). doi: 10.1063/1.4867005.
  • Tellgren, Erik; Kvaal, Simen & Helgaker, Trygve (2014). Fermion N -representability for prescribed density and paramagnetic current density. Physical Review A. Atomic, Molecular, and Optical Physics (PRA). ISSN 1050-2947. 89(1). doi: 10.1103/PhysRevA.89.012515. Full text in Research Archive
  • Kvaal, Simen (2013). Variational formulations of the coupled-cluster method in quantum chemistry. Molecular Physics. ISSN 0026-8976. 111(9-11), p. 1100–1108. doi: 10.1080/00268976.2013.812254.
  • Kvaal, Simen (2012). Ab initio quantum dynamics using coupled-cluster. Journal of Chemical Physics. ISSN 0021-9606. 136(19). doi: 10.1063/1.4718427.
  • Halvorsen, Tore Gunnar & Kvaal, Simen (2012). Manifestly gauge invariant discretizations of the Schrodinger equation. Physics Letters A. ISSN 0375-9601. 376(12-13), p. 1107–1114. doi: 10.1016/j.physleta.2012.02.028.
  • Tellgren, Erik; Kvaal, Simen; Sagvolden, Espen; Ekström, Ulf Egil; Teale, Andrew Michael & Helgaker, Trygve (2012). Choice of basic variables in current-density-functional theory. Physical Review A. Atomic, Molecular, and Optical Physics (PRA). ISSN 1050-2947. 86(6). doi: 10.1103/PhysRevA.86.062506. Full text in Research Archive
  • Jarlebring, Elias; Kvaal, Simen & Michiels, Wim (2011). Computing all Pairs (lambda, mu) Such That lambda is a Double Eigenvalue of A + mu B. SIAM Journal on Matrix Analysis and Applications. ISSN 0895-4798. 32, p. 902–927. doi: 10.1137/100783157. Full text in Research Archive
  • Kvaal, Simen (2011). Multiconfigurational time-dependent Hartree method to describe particle loss due to absorbing boundary conditions. Physical Review A. Atomic, Molecular, and Optical Physics (PRA). ISSN 1050-2947. 84(2). doi: 10.1103/PhysRevA.84.022512.
  • Selstø, Sølve; Birkeland, Tore; Kvaal, Simen; Nepstad, Raymond & Førre, Morten (2011). A master equation approach to double ionization of helium. Journal of Physics B: Atomic, Molecular and Optical Physics. ISSN 0953-4075. 44(21). doi: 10.1088/0953-4075/44/21/215003.
  • Kvaal, Simen; Jarlebring, Elias & Michiels, Wim (2011). Computing singularities of perturbation series. Physical Review A. Atomic, Molecular, and Optical Physics (PRA). ISSN 1050-2947. 83(3). doi: 10.1103/PhysRevA.83.032505.
  • Pedersen Lohne, Magnus; Hagen, Gaute; Hjorth-Jensen, Morten; Kvaal, Simen & Pederiva, Francesco (2011). Ab initio computation of the energies of circular quantum dots. Physical Review B. Condensed Matter and Materials Physics. ISSN 1098-0121. 84. doi: 10.1103/PhysRevB.84.115302.
  • Hjorth-Jensen, Morten; Dean, David Jarvis; Hagen, G. & Kvaal, Simen (2010). Many-body interactions and nuclear structure. Journal of Physics G: Nuclear and Particle Physics. ISSN 0954-3899. 37(6). doi: 10.1088/0954-3899/37/6/064035.
  • Selstø, Sølve & Kvaal, Simen (2010). Absorbing boundary conditions for dynamical many-body quantum systems. Journal of Physics B: Atomic, Molecular and Optical Physics. ISSN 0953-4075. 43(6). doi: 10.1088/0953-4075/43/6/065004. Full text in Research Archive
  • Kvaal, Simen (2009). Harmonic oscillator eigenfunction expansions, quantum dots, and effective interactions. Physical Review B. Condensed Matter and Materials Physics. ISSN 1098-0121. 80(4). doi: 10.1103/PhysRevB.80.045321.
  • Kvaal, Knut; Kucheryavski, Sergei V; Halstensen, Maths; Kvaal, Simen; Flø, Andreas Svarstad & Minkkinen, Pentti [Show all 7 contributors for this article] (2008). eAMTexplorer: a software package for texture and signal characterization using Angle Measure Technique. Journal of Chemometrics. ISSN 0886-9383. 22(11-12), p. 717–721. doi: 10.1002/cem.1160.
  • Kvaal, Simen (2008). Geometry of effective Hamiltonians. Physical Review C. Nuclear Physics. ISSN 0556-2813. 78(4). doi: 10.1103/PhysRevC.78.044330.
  • Kvaal, Simen; Hjorth-Jensen, Morten & Nilsen, Halvor Møll (2007). Effective interactions, large-scale diagonalization, and one-dimensional quantum dots. Physical Review B. Condensed Matter and Materials Physics. ISSN 1098-0121. 76. doi: 10.1103/PhysRevB.76.085421.

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  • Kristiansen, Håkon Emil; Ofstad, Benedicte Sverdrup; Hauge, Eirill Strand; Aurbakken, Einar; Schøyen, Øyvind Sigmundson & Kvaal, Simen [Show all 7 contributors for this article] (2022). Correction to “Linear and Nonlinear Optical Properties from TDOMP2 Theory”. Journal of Chemical Theory and Computation. ISSN 1549-9618. 18(9), p. 5755–5757. doi: 10.1021/acs.jctc.2c00830.
  • Kvaal, Simen (2022). Tie evolution using linear combinations of gaussians.
  • Bodenstein, Tilmann & Kvaal, Simen (2020). A multireference coupled-cluster method based on the bivariational principle.
  • Faulstich, Fabian Maximilian; Máté, Mihály; Laestadius, Andre; Csirik, Mihály András; Veis, Libor & Antalik, Andrej [Show all 11 contributors for this article] (2019). Mathematical and numerical aspects of the coupled-cluster method tailored by tensor network states.
  • Faulstich, Fabian Maximilian; Máté, Mihály; Laestadius, Andre; Csirik, Mihály András; Veis, Libor & Antalik, Andrej [Show all 11 contributors for this article] (2019). Numerical and theoretical aspects of the DMRG-TCC method exemplified by the nitrogen dimer.
  • Laestadius, Andre; Penz, Markus; Tellgren, Erik; Ruggenthaler, Michael; Kvaal, Simen & Helgaker, Trygve (2019). Guaranteed convergence of a regularized Kohn-Sham iteration in finite dimensions.
  • Faulstich, Fabian Maximilian; Laestadius, Andre; Legeza, Örs; Schneider, Reinhold & Kvaal, Simen (2018). Quadratic error bounds for the coupled-cluster method tailored by tensor-network states.
  • Faulstich, Fabian Maximilian; Laestadius, Andre; Legeza, Örs; Schneider, Reinhold & Kvaal, Simen (2018). Mathematical analysis of the coupled-cluster method tailored by tensor-network states.
  • Pedersen, Thomas Bondo & Kvaal, Simen (2018). Electron Dynamics with Coupled-Cluster Theory.
  • Pedersen, Thomas Bondo & Kvaal, Simen (2018). Time-Dependent Coupled-Cluster Theory.
  • Laestadius, Andre; Faulstich, Fabian Maximilian; Kvaal, Simen; Legeza, Örs & Schneider, Reinhold (2018). Analysis of The Coupled-Cluster Method Tailored by Tensor-Network States in Quantum Chemistry.
  • Laestadius, Andre; Faulstich, Fabian Maximilian; Kvaal, Simen; Legeza, Örs & Schneider, Reinhold (2018). The Study of Coupled-Cluster Methods Using Strong Monotonicity.
  • Laestadius, Andre & Kvaal, Simen (2018). ANALYSIS OF THE EXTENDED COUPLED-CLUSTER METHOD IN QUANTUM CHEMISTRY.
  • Laestadius, Andre; Penz, Markus; Tellgren, Erik; Ruggenthaler, Michael; Kvaal, Simen & Helgaker, Trygve (2018). Generalized Kohn-Sham iteration on Banach Spaces.
  • Tellgren, Erik; Lange, Kai Kaarvann; Sagvolden, Espen; Kvaal, Simen; Austad, Jon & Reimann, Sarah [Show all 9 contributors for this article] (2018). Quantum chemistry for strong magnetic fields.
  • Faulstich, Fabian Maximilian; Laestadius, Andre; Legeza, Örs; Schneider, Reinhold & Kvaal, Simen (2017). Mathematical aspects of the coupled-cluster method tailored by tensor-network states in quantum chemistry.
  • Laestadius, Andre & Kvaal, Simen (2016). Analysis of the Extended Coupled-Cluster Method.
  • Kvaal, Simen & Laestadius, Andre (2016). The extended coupled-cluster method and its rigorous analysis.
  • Tellgren, Erik; Teale, Andrew Michael; Ekström, Ulf Egil; Kvaal, Simen; Sagvolden, Espen & Helgaker, Trygve (2015). Current density functional theory for molecular systems in strong magnetic fields.
  • Kvaal, Simen (2014). Bivariational approximations & the orbital-adaptive coupled-cluster method.
  • Helgaker, Trygve; Borgoo, Alex; Ekström, Ulf Egil; Furness, James; Hoffmann, Mark & Kvaal, Simen [Show all 12 contributors for this article] (2014). Density-Functional Theory in Magnetic Fields.
  • Helgaker, Trygve; Kvaal, Simen; Ekström, Ulf Egil & Teale, Andy (2014). Differentiable but Exact Formulation of Density-Functional Theory.
  • Helgaker, Trygve; Kvaal, Simen; Ekström, Ulf Egil & Teale, Andrew Michael (2014). Differentiable but Exact Formulation of Density-Functional Theory.
  • Helgaker, Trygve; Kvaal, Simen; Teale, Andrew Michael; Ekström, Ulf Egil; Jørgensen, Poul & Olsen, Jeppe (2014). Differentiable but Exact Formulation of Density-Functional Theory.
  • Helgaker, Trygve; Kvaal, Simen; Teale, Andrew Michael & Ekström, Ulf Egil (2014). Differentiable but Exact Formulation of Density-Functional Theory.
  • Sagvolden, Espen; Tellgren, Erik; Kvaal, Simen; Ekström, Ulf Egil; Teale, Andrew Michael & Helgaker, Trygve (2013). Building blocks of Current Density Functional Theory.
  • Sagvolden, Espen; Tellgren, Erik; Kvaal, Simen; Ekström, Ulf Egil; Teale, Andrew Michael & Helgaker, Trygve (2013). Building blocks of Current Density Functional Theory.
  • Ekström, Ulf Egil; Kvaal, Simen; Borgoo, Alex; Helgaker, Trygve; Sagvolden, Espen & Tellgren, Erik (2013). Moreau-Yosida regularization of DFT.
  • Kvaal, Simen (2013). Abels Tårn. [Radio]. NRK P2.
  • Kvaal, Simen; Ekström, Ulf Egil; Tellgren, Erik; Borgoo, Alex; Helgaker, Trygve & Sagvolden, Espen (2013). Moreau-Yosida regularization of DFT.
  • Kvaal, Simen (2013). Ab initio dynamics using the coupled cluster method.
  • Selstø, Sølve; Kvaal, Simen; Birkeland, Tore; Nepstad, Raymond & Førre, Morten (2012). Double ionization with absorbers. EurophysicsNews. ISSN 0531-7479. 43(1), p. 15–16.
  • Kvaal, Simen; Jarlebring, Elias & Michiels, Wim (2010). A numerical method for computing the radius of convergence of Rayleigh Schroedinger Perturbation theory without the need for the terms in the series.
  • Kvaal, Simen (2010). Time-dependent coupled-cluster approach to many-body quantum dynamics.
  • Kvaal, Simen (2010). Time-dependent Coupled Cluster for Many-Body Quantum Dynamics.
  • Kvaal, Simen (2010). Variational Principles for Coupled-Cluster Methods.
  • Kvaal, Simen (2010). Adaptive time-dependent coupled cluster method for wave-packet propagation of many-fermion systems.
  • Selstø, Sølve & Kvaal, Simen (2010). Absorbing boundary conditions for dynamical many-particles systems.
  • Selstø, Sølve; Førre, Morten; Kvaal, Simen; Nepstad, Raymond & Birkeland, Tore (2010). Describing double photo-ionization of helium bymeans of absorbing boundaries.
  • Selstø, Sølve; Kvaal, Simen; Nepstad, Raymond & Førre, Morten (2010). Non-sequential double ionization of helium: Extracting the cross section.
  • Selstø, Sølve & Kvaal, Simen (2010). Absorbing boundaries for more than one particle.
  • Kvaal, Simen (2009). Usynlig Verden.
  • Kvaal, Simen (2009). Rigorous analysis of ab initio calculations for parabolic quantum dots. Full text in Research Archive
  • Kvaal, Simen & Halvorsen, Tore Gunnar (2009). One gauge to rule them all -- Gauge-invariant grid discretizations.
  • Hjorth-Jensen, Morten & Kvaal, Simen (2007). Similarity Transformations, Flow Equations and Many-Body Perturbation Theory: Role of Many-Body Forces.
  • Kristiansen, Håkon Emil; Pedersen, Thomas Bondo; Kvaal, Simen & Ruud, Kenneth (2022). Coupled-Cluster Theory for Electron Dynamics. Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Oslo. ISSN 1501-7710. 2022(2507).
  • Hansen, Audun Skau; Pedersen, Thomas Bondo; Helgaker, Trygve & Kvaal, Simen (2021). Local correlation methods for infinite systems. Universitetet i Oslo, Det matematisk-naturvitenskapelige fakultet. ISSN 1501-7710. 2021(2380). Full text in Research Archive
  • Bore, Sigbjørn Løland; Cascella, Michele & Kvaal, Simen (2020). Advances in the Hybrid Particle-Field Approach: Towards Biological Systems. Matematisk Naturvitenskapelig fakultet, Universitetet i Oslo. ISSN 1501-7710. 2020(2245).
  • Halvorsen, Tore Gunnar & Kvaal, Simen (2009). Manifestly gauge invariant discretizations of the Schrödinger equation. http://arxiv.org.
  • Jarlebring, Elias; Kvaal, Simen & Michiels, Wim (2009). Computing all pairs (lambda,mu) such that lambda is a double eigenvalue of A + mu B. Katholieke Universiteit Leuven. Full text in Research Archive
  • Kvaal, Simen (2009). Analysis of many-body methods for quantum dots. Det matematisk naturvitenskapelige fakultet.

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Published June 25, 2012 3:44 PM - Last modified Feb. 16, 2022 10:14 AM