Skip to main content

Bivariational Approximations in Quantum Mechanics and Applications to Quantum Chemistry

Searching for OpenAIRE data...

Publications

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
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
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
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
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
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
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
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
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
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
DOI: 10.1103/PhysRevLett.123.037401