Three new variants of the auxiliary-density-matrix method (ADMM) of Guidon, Hutter, and VandeVondele [J. Chem. Theory Comput. 6, 2348 (2010)] are presented with the common feature that they have a simplified constraint compared with the full orthonormality requirement of the earlier ADMM1 method. All ADMM variants are tested for accuracy and performance in all-electron B3LYP calculations with several commonly used basis sets. The effect of the choice of the exchange functional for the ADMM exchange–correction term is also investigated.
Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution
Patrick Merlot, Róbert Izsák, Alex Borgoo, Thomas Kjærgaard, Trygve Helgaker, Simen Reine; Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution. J. Chem. Phys. 7 September 2014; 141 (9): 094104. https://doi.org/10.1063/1.4894267
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