1 Department of Chemistry, Science and Technology, Aarhus University2 Oslo Universitet3 University of Oslo4 Department of Chemistry, Science and Technology, Aarhus University
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 thatthey 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.
Journal of Chemical Physics, 2014, Vol 141, Issue 9