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QuantumATK => General Questions and Answers => Topic started by: sayedmesa on November 16, 2010, 14:16

Title: Which is better for calculating MPSH ....?
Post by: sayedmesa on November 16, 2010, 14:16

Dear Quantumwise community:

I would like to calculate MPSH for two probe system. Which give better description: choosing only the atoms of molecule or the whole central region as projected atoms (molecule + surface gold atoms)?

Regards,
Sayed M

Title: Re: Which is better for calculating MPSH ....?
Post by: sayedmesa on November 16, 2010, 23:56

Another question related:  I saw in the beginning of the output the index of atoms start from zero If the projected atoms were only all molecule's atoms, should the projected atoms include one atom before and one atom after the atomic list of molecule's atoms. For example: Suppose if you have a molecule of 10 atoms in between two electrodes: The index start from zero to 54, and the included list of molecule's atoms start from 18 to 27. Therefore the projected atoms will be 18,19,20,21,22,23,24,25,26,27 or 17,18,19,20,21,22,23,24,25,26,27,28?

Thanks in advance;
Sayed

Title: Re: Which is better for calculating MPSH ....?
Post by: zh on November 17, 2010, 09:21

Quote from: sayedmesa on November 16, 2010, 14:16

Dear Quantumwise community:

I would like to calculate MPSH for two probe system. Which give better description: choosing only the atoms of molecule or the whole central region as projected atoms (molecule + surface gold atoms)?

Regards,
Sayed M

Only the atoms of molecule.

Title: Re: Which is better for calculating MPSH ....?
Post by: zh on November 17, 2010, 09:28

Quote from: sayedmesa on November 16, 2010, 23:56

Another question related:  I saw in the beginning of the output the index of atoms start from zero If the projected atoms were only all molecule's atoms, should the projected atoms include one atom before and one atom after the atomic list of molecule's atoms. For example: Suppose if you have a molecule of 10 atoms in between two electrodes: The index start from zero to 54, and the included list of molecule's atoms start from 18 to 27. Therefore the projected atoms will be 18,19,20,21,22,23,24,25,26,27 or 17,18,19,20,21,22,23,24,25,26,27,28?

Thanks in advance;
Sayed

The projected atoms will be 18,19,20,21,22,23,24,25,26,27.