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S-Diagnostic─An a Posteriori Error Assessment for Single-Reference Coupled-Cluster Methods
Fabian M. Faulstich, Håkon E. Kristiansen, Mihaly A. Csirik, Simen Kvaal, Thomas Bondo Pedersen and Andre Laestadius The Journal of Physical Chemistry A 127(43) 9106 (2023) https://doi.org/10.1021/acs.jpca.3c01575
Coupled-Cluster theory revisited
Mihály A. Csirik and Andre Laestadius ESAIM: Mathematical Modelling and Numerical Analysis 57(2) 545 (2023) https://doi.org/10.1051/m2an/2022099
Homotopy continuation methods for coupled-cluster theory in quantum chemistry
Analysis of the Tailored Coupled-Cluster Method in Quantum Chemistry
Fabian M. Faulstich, Andre Laestadius, Örs Legeza, Reinhold Schneider and Simen Kvaal SIAM Journal on Numerical Analysis 57(6) 2579 (2019) https://doi.org/10.1137/18M1171436
Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer
Fabian M. Faulstich, Mihály Máté, Andre Laestadius, et al. Journal of Chemical Theory and Computation 15(4) 2206 (2019) https://doi.org/10.1021/acs.jctc.8b00960
Analysis of the Extended Coupled-Cluster Method in Quantum Chemistry
Divide–Expand–Consolidate Second-Order Møller–Plesset Theory with Periodic Boundary Conditions
Elisa Rebolini, Gustav Baardsen, Audun Skau Hansen, Karl R. Leikanger and Thomas Bondo Pedersen Journal of Chemical Theory and Computation 14(5) 2427 (2018) https://doi.org/10.1021/acs.jctc.8b00021
Discretization error cancellation in electronic structure calculation: toward a quantitative study
Heinz-Jürgen Flad, Gohar Harutyunyan and Bert-Wolfgang Schulze Physical Chemistry Chemical Physics 17(47) 31530 (2015) https://doi.org/10.1039/C5CP01183C
Tensor product methods and entanglement optimization for ab initio quantum chemistry
Szilárd Szalay, Max Pfeffer, Valentin Murg, Gergely Barcza, Frank Verstraete, Reinhold Schneider and Örs Legeza International Journal of Quantum Chemistry 115(19) 1342 (2015) https://doi.org/10.1002/qua.24898
Encyclopedia of Applied and Computational Mathematics