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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
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
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
Utilizing high performance computing for chemistry: parallel computational chemistry
Wibe A. de Jong, Eric Bylaska, Niranjan Govind, et al. Physical Chemistry Chemical Physics 12(26) 6896 (2010) https://doi.org/10.1039/c002859b
Accelerating self-consistent field convergence with the augmented Roothaan–Hall energy function