N-representability of the target density in frozen-density embedding theory based methods: numerical significance and its relation to electronic polarization

HIGHLIGHTS

• who: Frozen-Density Embedding Theory based and colleagues from the Department of Physical Chemistry, University of Geneva, Geneva, Switzerland have published the Article: N-representability of the target density in Frozen-Density Embedding Theory based methods: Numerical significance and its relation to electronic polarization, in the Journal: (JOURNAL)
• what: The authors propose a numerical procedure to estimate the relative importance of these two effects. This work focuses on one electronic state-the ground_state. Some analyses in this work are made using a reduced set of atomic basis sets (monomer expansion). The present analysis shows that . . .
  

   

  

  If you want to have access to all the content you need to log in!

  Thanks :)

  Username or E-mail:

  If you don't have an account, you can create one here.