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Bivariational Approximations in Quantum Mechanics and Applications to Quantum Chemistry

Publications

Guaranteed convergence for a class of coupled-cluster methods based on Arponen's extended theory

Author(s): Simen Kvaal, Andre Laestadius, Tilmann Bodenstein
Published in: Molecular Physics, 118/19-20, 2020, Page(s) e1810349, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2020.1810349

Lower Semicontinuity of the Universal Functional in Paramagnetic Current–Density Functional Theory

Author(s): Simen Kvaal, Andre Laestadius, Erik Tellgren, Trygve Helgaker
Published in: The Journal of Physical Chemistry Letters, 12/5, 2021, Page(s) 1421-1425, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.0c03422

X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory

Author(s): Rolf H. Myhre, Sonia Coriani, Henrik Koch
Published in: The Journal of Physical Chemistry A, 123/45, 2019, Page(s) 9701-9711, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.9b06590

Benchmarking Density Functional Approximations for Diamagnetic and Paramagnetic Molecules in Nonuniform Magnetic Fields

Author(s): Sangita Sen, Erik I. Tellgren
Published in: Journal of Chemical Theory and Computation, 17/3, 2021, Page(s) 1480-1496, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c01222

A state-specific multireference coupled-cluster method based on the bivariational principle

Author(s): Tilmann Bodenstein, Simen Kvaal
Published in: The Journal of Chemical Physics, 153/2, 2020, Page(s) 024106, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0009429

One-dimensional Lieb–Oxford bounds

Author(s): Andre Laestadius, Fabian M. Faulstich
Published in: The Journal of Chemical Physics, 152/23, 2020, Page(s) 234112, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0009419

Numerical stability of time-dependent coupled-cluster methods for many-electron dynamics in intense laser pulses

Author(s): Håkon Emil Kristiansen, Øyvind Sigmundson Schøyen, Simen Kvaal, Thomas Bondo Pedersen
Published in: The Journal of Chemical Physics, 152/7, 2020, Page(s) 071102, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5142276

Analysis of the Extended Coupled-Cluster Method in Quantum Chemistry

Author(s): Andre Laestadius, Simen Kvaal
Published in: SIAM Journal on Numerical Analysis, 56/2, 2018, Page(s) 660-683, ISSN 0036-1429
Publisher: Society for Industrial and Applied Mathematics
DOI: 10.1137/17M1116611

Density–wave-function mapping in degenerate current-density-functional theory

Author(s): Andre Laestadius, Erik I. Tellgren
Published in: Physical Review A, 97/2, 2018, ISSN 2469-9926
Publisher: American Physical Society
DOI: 10.1103/PhysRevA.97.022514

Demonstrating that the nonorthogonal orbital optimized coupled cluster model converges to full configuration interaction

Author(s): Rolf H. Myhre
Published in: The Journal of Chemical Physics, 148/9, 2018, Page(s) 094110, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5006160

Uniform magnetic fields in density-functional theory

Author(s): Erik I. Tellgren, Andre Laestadius, Trygve Helgaker, Simen Kvaal, Andrew M. Teale
Published in: The Journal of Chemical Physics, 148/2, 2018, Page(s) 024101, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5007300

The coupled-cluster formalism – a mathematical perspective

Author(s): A. Laestadius, F. M. Faulstich
Published in: Molecular Physics, 117/17, 2018, Page(s) 2362-2373, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2018.1564848

Generalized Kohn–Sham iteration on Banach spaces

Author(s): Andre Laestadius, Markus Penz, Erik I. Tellgren, Michael Ruggenthaler, Simen Kvaal, Trygve Helgaker
Published in: The Journal of Chemical Physics, 149/16, 2018, Page(s) 164103, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5037790

Analysis of the Tailored Coupled-Cluster Method in Quantum Chemistry

Author(s): Fabian M. Faulstich, Andre Laestadius, Örs Legeza, Reinhold Schneider, Simen Kvaal
Published in: SIAM Journal on Numerical Analysis, 57/6, 2019, Page(s) 2579-2607, ISSN 0036-1429
Publisher: Society for Industrial and Applied Mathematics
DOI: 10.1137/18m1171436

Symplectic integration and physical interpretation of time-dependent coupled-cluster theory

Author(s): Thomas Bondo Pedersen, Simen Kvaal
Published in: The Journal of Chemical Physics, 150/14, 2019, Page(s) 144106, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5085390

Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer

Author(s): Fabian M. Faulstich, Mihály Máté, Andre Laestadius, Mihály András Csirik, Libor Veis, Andrej Antalik, Jiří Brabec, Reinhold Schneider, Jiří Pittner, Simen Kvaal, Örs Legeza
Published in: Journal of Chemical Theory and Computation, 15/4, 2019, Page(s) 2206-2220, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.8b00960

Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions

Author(s): Markus Penz, Andre Laestadius, Erik I. Tellgren, Michael Ruggenthaler
Published in: Physical Review Letters, 123/3, 2019, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/PhysRevLett.123.037401

Unique continuation for the magnetic Schrödinger equation

Author(s): Andre Laestadius, Michael Benedicks, Markus Penz
Published in: International Journal of Quantum Chemistry, 120/8, 2020, ISSN 0020-7608
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/qua.26149

Interpretation of Coupled-Cluster Many-Electron Dynamics in Terms of Stationary States

Author(s): Thomas Bondo Pedersen, Håkon Emil Kristiansen, Tilmann Bodenstein, Simen Kvaal, Øyvind Sigmundson Schøyen
Published in: Journal of Chemical Theory and Computation, 17/1, 2021, Page(s) 388-404, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c00977

Kohn–Sham Theory with Paramagnetic Currents: Compatibility and Functional Differentiability

Author(s): Andre Laestadius, Erik I. Tellgren, Markus Penz, Michael Ruggenthaler, Simen Kvaal, Trygve Helgaker
Published in: Journal of Chemical Theory and Computation, 15/7, 2019, Page(s) 4003-4020, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.9b00141