Bivariational Approximations in Quantum Mechanics and Applications to Quantum Chemistry

Publikacje

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

Autorzy: Simen Kvaal, Andre Laestadius, Tilmann Bodenstein
Opublikowane w: Molecular Physics, Numer 118/19-20, 2020, Strona(/y) e1810349, ISSN 0026-8976
Wydawca: Taylor & Francis
DOI: 10.1080/00268976.2020.1810349

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

Autorzy: Simen Kvaal, Andre Laestadius, Erik Tellgren, Trygve Helgaker
Opublikowane w: The Journal of Physical Chemistry Letters, Numer 12/5, 2021, Strona(/y) 1421-1425, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.0c03422

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

Autorzy: Rolf H. Myhre, Sonia Coriani, Henrik Koch
Opublikowane w: The Journal of Physical Chemistry A, Numer 123/45, 2019, Strona(/y) 9701-9711, ISSN 1089-5639
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpca.9b06590

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

Autorzy: Sangita Sen, Erik I. Tellgren
Opublikowane w: Journal of Chemical Theory and Computation, Numer 17/3, 2021, Strona(/y) 1480-1496, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.0c01222

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

Autorzy: Tilmann Bodenstein, Simen Kvaal
Opublikowane w: The Journal of Chemical Physics, Numer 153/2, 2020, Strona(/y) 024106, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0009429

One-dimensional Lieb–Oxford bounds

Autorzy: Andre Laestadius, Fabian M. Faulstich
Opublikowane w: The Journal of Chemical Physics, Numer 152/23, 2020, Strona(/y) 234112, ISSN 0021-9606
Wydawca: 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

Autorzy: Håkon Emil Kristiansen, Øyvind Sigmundson Schøyen, Simen Kvaal, Thomas Bondo Pedersen
Opublikowane w: The Journal of Chemical Physics, Numer 152/7, 2020, Strona(/y) 071102, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5142276

Analysis of the Extended Coupled-Cluster Method in Quantum Chemistry

Autorzy: Andre Laestadius, Simen Kvaal
Opublikowane w: SIAM Journal on Numerical Analysis, Numer 56/2, 2018, Strona(/y) 660-683, ISSN 0036-1429
Wydawca: Society for Industrial and Applied Mathematics
DOI: 10.1137/17M1116611

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

Autorzy: Andre Laestadius, Erik I. Tellgren
Opublikowane w: Physical Review A, Numer 97/2, 2018, ISSN 2469-9926
Wydawca: American Physical Society
DOI: 10.1103/PhysRevA.97.022514

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

Autorzy: Rolf H. Myhre
Opublikowane w: The Journal of Chemical Physics, Numer 148/9, 2018, Strona(/y) 094110, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5006160

Uniform magnetic fields in density-functional theory

Autorzy: Erik I. Tellgren, Andre Laestadius, Trygve Helgaker, Simen Kvaal, Andrew M. Teale
Opublikowane w: The Journal of Chemical Physics, Numer 148/2, 2018, Strona(/y) 024101, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5007300

The coupled-cluster formalism – a mathematical perspective

Autorzy: A. Laestadius, F. M. Faulstich
Opublikowane w: Molecular Physics, Numer 117/17, 2018, Strona(/y) 2362-2373, ISSN 0026-8976
Wydawca: Taylor & Francis
DOI: 10.1080/00268976.2018.1564848

Generalized Kohn–Sham iteration on Banach spaces

Autorzy: Andre Laestadius, Markus Penz, Erik I. Tellgren, Michael Ruggenthaler, Simen Kvaal, Trygve Helgaker
Opublikowane w: The Journal of Chemical Physics, Numer 149/16, 2018, Strona(/y) 164103, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5037790

Analysis of the Tailored Coupled-Cluster Method in Quantum Chemistry

Autorzy: Fabian M. Faulstich, Andre Laestadius, Örs Legeza, Reinhold Schneider, Simen Kvaal
Opublikowane w: SIAM Journal on Numerical Analysis, Numer 57/6, 2019, Strona(/y) 2579-2607, ISSN 0036-1429
Wydawca: Society for Industrial and Applied Mathematics
DOI: 10.1137/18m1171436

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

Autorzy: Thomas Bondo Pedersen, Simen Kvaal
Opublikowane w: The Journal of Chemical Physics, Numer 150/14, 2019, Strona(/y) 144106, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5085390

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

Autorzy: Fabian M. Faulstich, Mihály Máté, Andre Laestadius, Mihály András Csirik, Libor Veis, Andrej Antalik, Jiří Brabec, Reinhold Schneider, Jiří Pittner, Simen Kvaal, Örs Legeza
Opublikowane w: Journal of Chemical Theory and Computation, Numer 15/4, 2019, Strona(/y) 2206-2220, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.8b00960

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

Autorzy: Markus Penz, Andre Laestadius, Erik I. Tellgren, Michael Ruggenthaler
Opublikowane w: Physical Review Letters, Numer 123/3, 2019, ISSN 0031-9007
Wydawca: American Physical Society
DOI: 10.1103/PhysRevLett.123.037401

Unique continuation for the magnetic Schrödinger equation

Autorzy: Andre Laestadius, Michael Benedicks, Markus Penz
Opublikowane w: International Journal of Quantum Chemistry, Numer 120/8, 2020, ISSN 0020-7608
Wydawca: John Wiley & Sons Inc.
DOI: 10.1002/qua.26149

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

Autorzy: Thomas Bondo Pedersen, Håkon Emil Kristiansen, Tilmann Bodenstein, Simen Kvaal, Øyvind Sigmundson Schøyen
Opublikowane w: Journal of Chemical Theory and Computation, Numer 17/1, 2021, Strona(/y) 388-404, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.0c00977

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

Autorzy: Andre Laestadius, Erik I. Tellgren, Markus Penz, Michael Ruggenthaler, Simen Kvaal, Trygve Helgaker
Opublikowane w: Journal of Chemical Theory and Computation, Numer 15/7, 2019, Strona(/y) 4003-4020, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.9b00141

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