QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ainunK on September 2, 2021, 01:23

Title: The setting of Interatomic
Post by: ainunK on September 2, 2021, 01:23

Hi,

Is there any setting to determine whether the interatomic to form chemical bonding or not ?
Thankyou.

Title: Re: The setting of Interatomic
Post by: mlee on September 3, 2021, 13:19

No, it doesn't have a specific analyzer for the chemical bonding.

Title: Re: The setting of Interatomic
Post by: Anders Blom on September 15, 2021, 21:09

Chemical bonding is a surprisingly loosely defined concept! On the input side, in DFT we don't even need bonds for the calculation, only the atom positions.

On the output side, to analyze chemical bonding there are multiple models and theories in the literature, each one having advantages and disadvantages, and yielding slightly different results.

The closest built-in function we have is the Mulliken bond populations (see https://docs.quantumatk.com/manual/Types/MullikenPopulation/MullikenPopulation.html#notes) which at least can give a hint about the degree of bonding between different atoms; also you could quite easily implement Löwdin overlap populations in a script. But more advanced analysis of the type where you break up the electron density into atomistic contributions and use that to ascribe bond strengths etc is not implemented.

What exactly were you looking to compute for your cases, ainunK?