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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
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
NWChem: scalable parallel computational chemistry
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
An analysis for the DIIS acceleration method used in quantum chemistry calculations
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
A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree–Fock/Kohn–Sham energy
Branislav Jansík, Stinne Høst, Mikael P. Johansson, et al. Physical Chemistry Chemical Physics 11(27) 5805 (2009) https://doi.org/10.1039/b901987a
Local Exchange Potentials for Electronic Structure Calculations
Eric Cancès, Gabriel Stoltz, Gustavo E. Scuseria, Viktor N. Staroverov and Ernest R. Davidson MathematicS In Action 2(1) 1 (2009) https://doi.org/10.5802/msia.2
Hartree–Fock calculations with linearly scaling memory usage
Elias Rudberg, Emanuel H. Rubensson and Paweł Sałek The Journal of Chemical Physics 128(18) (2008) https://doi.org/10.1063/1.2918357