2 papers
cond-mat.str-el2002
QC-DMRG study of the ionic--neutral curve crossing of LiF
Ö. Legeza, J. Röder, B. A. Hess
We have studied the ionic--neutral curve crossing between the two lowest ^1 Sigma^+ states of LiF in order to demonstrate the efficiency of the quantum chemistry version of the den…
cond-mat.str-el2002
Controlling the accuracy of the density matrix renormalization group method: The Dynamical Block State Selection approach
O. Legeza, J. Roder, B. A. Hess
We have applied the momentum space version of the Density Matrix Renormalization Group method (-DMRG) in quantum chemistry in order to study the accuracy of the algorithm in the…