QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: neerajkumar on December 12, 2012, 10:53
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Hello Everyone,
Is there any more efficient method (other than the Mullikan population) for calculating the charge transfer?
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You may try the charge difference, e.g. \delta \rho = \rho (AB) -\rho(A) -\rho (B). The atomic positions in A and B are the same of those in AB.
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Hello zh, could you give much more detail informations about calculating the charge transfer(other than the Mullikan population)?
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Hello zh,
Thanks for the reply.. I want to calculate the charge transfer for a doped graphene system! How it can be calculated with this relation? As the atomic positions may change after optimization..
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Firstly, do the geometry optimization for the doped system and calculate the charge density of the optimized configuration, i.e., \rho (dopant+host);
Secondly, calculate the charge density of a configuration without dopant, meanwhile, the atomic positions in this configuration are same to those in the first step. The obtained charge density is denoted as \rho (host)
Thirdly, calculate the charge density of a configuration containing only the dopant, here the atomic positions of dopant are same to those in the first step. The obtained charge density is denoted as \rho (dopant).
Finally, the charge difference can be estimated as \rho (dopant+host) - \rho (host) - \rho (dopant).
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many thanks..