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Bivariational Approximations in Quantum Mechanics and Applications to Quantum Chemistry

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 15/7, 2019, Page(s) 4003-4020, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.9b00141

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