Evaluating the performance of DFT methods in electric property calculations: sodium chloride as a test case

Abstract:

We present a quantitative analysis of the performance of conventional ab initio and density functional theory (DFT) methods. The important NaCl diatomic is chosen as testing ground. The analysis relies on metric considerations and pattern recognition techniques. Taking into account a collection of ab initio methods A = {SCF, MP2, CCSD} and DFT = {B3LYP, B3PW91, mPW1PW91, mPW1PBE, PBEPW91, BHandH, BHandHLYP, HCTC}, we find that the DFT method most close to CCSD is BHandHLYP. The DFT method closest to the collection of ab initio methods is BHandHLYP.

Keywords::

• ab initio
• density functional theory
• electric properties