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Many-Electron Approaches in Physics, Chemistry and Mathematics
James Daniel Whitfield, Norbert Schuch and Frank Verstraete Mathematical Physics Studies, Many-Electron Approaches in Physics, Chemistry and Mathematics 245 (2014) https://doi.org/10.1007/978-3-319-06379-9_14
Difficulties in applying pure Kohn–Sham density functional theory electronic structure methods to protein molecules
Linear-Scaling Techniques in Computational Chemistry and Physics
Emanuel H. Rubensson, Elias Rudberg and Pawel Salek Challenges and Advances in Computational Chemistry and Physics, Linear-Scaling Techniques in Computational Chemistry and Physics 13 263 (2011) https://doi.org/10.1007/978-90-481-2853-2_12
An analysis for the DIIS acceleration method used in quantum chemistry calculations
H.J.J. van Dam, W.A. de Jong, E. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma and M. Valiev WIREs Computational Molecular Science 1(6) 888 (2011) https://doi.org/10.1002/wcms.62
Kohn−Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage
Elias Rudberg, Emanuel H. Rubensson and Paweł Sałek Journal of Chemical Theory and Computation 7(2) 340 (2011) https://doi.org/10.1021/ct100611z
Accelerating self-consistent field convergence with the augmented Roothaan–Hall energy function