DFT Calculation

DFT Calculation is a very useful skill to determinate deferent parameters into a molecule:

Molecular structures

Bond lengths are accurate to within 1-2%

Vibrational frequencies

Within 5-10% accuracy

Atomization energies


Desired accuracy for hybrid functionals

Ionization and affinity energies

Average error around 0.2 eV for hybrid functionals

But, we have to take into account the limitations of DFT :

The Band gap is a problem, and an overbidding (LSDA calculations usually give too large cohesive energies or too high bulk moduli.



Leave a Reply

Fill in your details below or click an icon to log in:

WordPress.com Logo

You are commenting using your WordPress.com account. Log Out / Change )

Twitter picture

You are commenting using your Twitter account. Log Out / Change )

Facebook photo

You are commenting using your Facebook account. Log Out / Change )

Google+ photo

You are commenting using your Google+ account. Log Out / Change )

Connecting to %s