Simen Kvaal

Researcher - Theoretical chemistry
Image of Simen Kvaal
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Room V 201
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Visiting address Sem Sælands vei 26 0371 Oslo
Postal address Postboks 1033 0315 Oslo

My background is from physics and applied mathematics, and in 2012 I moved to quantum chemistry. My main interests are analysis and development of computational methods for non-relativistic systems.

I am currently a researcher on Trygve Helgaker's ERC advanced grant ABACUS, where I study formal aspects of density-functional theory. In particular, I study current-density functional theory for molecules in external magnetic fields.

Late 2014, I was awarded an ERC starting grant. The project BIVAQUM dives into the very fundamentals of quantum theory via the so-called bivariational principle. This is a generalization of the standard variational principle that is the foundation for almost every computational scheme for quantum mechanics, and represents a highly unconventional approach, yet it has great potential. The bivariational principle opens up completely new ways of deriving and analyzing methods. In particular, coupled-cluster theory (single- and multireference) may be approached in new ways using the bivariational approach.

BIVAQUM has its own web site, see www.bivaqum.no.

 

 

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

Publications

  • 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
  • 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, p. 1421–1425. doi: 10.1021/acs.jpclett.0c03422.
  • 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
  • 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
  • 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
  • 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; 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.
  • 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; 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.
  • 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.
  • 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.
  • 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
  • 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.
  • 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 (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.
  • 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; 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.
  • 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
  • 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.
  • 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, Simen (2008). Geometry of effective Hamiltonians. Physical Review C. Nuclear Physics. ISSN 0556-2813. 78(4). doi: 10.1103/PhysRevC.78.044330.
  • 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; 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.

View all works in Cristin

  • 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). Numerical and theoretical aspects of the DMRG-TCC method exemplified by the nitrogen dimer.
  • 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.
  • Laestadius, Andre; Penz, Markus; Tellgren, Erik; Ruggenthaler, Michael; Kvaal, Simen & Helgaker, Trygve (2019). Guaranteed convergence of a regularized Kohn-Sham iteration in finite dimensions.
  • 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.
  • Laestadius, Andre & Kvaal, Simen (2018). ANALYSIS OF THE EXTENDED COUPLED-CLUSTER METHOD 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; Faulstich, Fabian Maximilian; Kvaal, Simen; Legeza, Örs & Schneider, Reinhold (2018). Analysis of The Coupled-Cluster Method Tailored by Tensor-Network States in Quantum Chemistry.
  • Pedersen, Thomas Bondo & Kvaal, Simen (2018). Time-Dependent Coupled-Cluster Theory.
  • Pedersen, Thomas Bondo & Kvaal, Simen (2018). Electron Dynamics with Coupled-Cluster Theory.
  • 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.
  • Laestadius, Andre; Penz, Markus; Tellgren, Erik; Ruggenthaler, Michael; Kvaal, Simen & Helgaker, Trygve (2018). Generalized Kohn-Sham iteration on Banach Spaces.
  • 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.
  • 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 (2014). Differentiable but Exact Formulation of Density-Functional Theory.
  • 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; Teale, Andrew Michael; Ekström, Ulf Egil; Jørgensen, Poul & Olsen, Jeppe (2014). Differentiable but Exact Formulation of Density-Functional Theory.
  • Helgaker, Trygve; Kvaal, Simen; Ekström, Ulf Egil & Teale, Andy (2014). Differentiable but Exact Formulation of Density-Functional Theory.
  • Kvaal, Simen (2014). Bivariational approximations & the orbital-adaptive coupled-cluster method.
  • 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.
  • 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.
  • Kvaal, Simen (2013). Abels Tårn. [Radio]. NRK P2.
  • Ekström, Ulf Egil; Kvaal, Simen; Borgoo, Alex; Helgaker, Trygve; Sagvolden, Espen & Tellgren, Erik (2013). Moreau-Yosida regularization of DFT.
  • Selstø, Sølve; Kvaal, Simen; Birkeland, Tore; Nepstad, Raymond & Førre, Morten (2012). Double ionization with absorbers. EurophysicsNews. ISSN 0531-7479. 43(1), p. 15–16.
  • Selstø, Sølve & Kvaal, Simen (2010). Absorbing boundaries for more than one particle.
  • 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 (2010). Absorbing boundary conditions for dynamical many-particles systems.
  • 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.
  • Kvaal, Simen (2010). Time-dependent Coupled Cluster for Many-Body Quantum Dynamics.
  • Kvaal, Simen (2010). Time-dependent coupled-cluster approach to many-body quantum dynamics.
  • 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.
  • Selstø, Sølve; Kvaal, Simen; Nepstad, Raymond & Førre, Morten (2010). Non-sequential double ionization of helium: Extracting the cross section.
  • Kvaal, Simen (2009). Rigorous analysis of ab initio calculations for parabolic quantum dots. Full text in Research Archive
  • Kvaal, Simen (2009). Usynlig Verden.
  • 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.
  • 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 Apr. 28, 2015 9:12 AM