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Messages - Khattab

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1
General Questions and Answers / Re: MPSH orbital denisty
« on: August 20, 2015, 01:33 »
Dear Dr Anderson Blom,
Orbital density as i understand is the density of the electrons on given molecular orbital,
clips atoms are atoms used to link organic molecules to metallic electrode, in order to build a two-probe system, usually be sulfur atoms,

Regards,
Khattab   

2
General Questions and Answers / Re: level alingment
« on: August 7, 2015, 14:11 »
Dear Dr Anderson blom,
Firstly thank you very much for your valuable replies for all my pasts, which learned me alot, for this question, my system is a two porbe system consisting from two gold electrode and an organic molecule sandwiched between them, i calculate I-V curve and tried to explain it through Transmission spectra and MPSH and HLG, when i summit my manuscript , i got this replay.

I hope, the situation be clear for you now,
Regards,
Khattab     

3
General Questions and Answers / Re: MPSH orbital denisty
« on: August 7, 2015, 14:03 »
Dear Dr Jess wellendrof,
MPSH mean molecular projected self Hamiltonian,
Regards,
Khattab

4
General Questions and Answers / MPSH orbital denisty
« on: August 2, 2015, 01:47 »
Dear All :) :) :),
Can i measure the orbital density of MPSH on the clips atoms of an two- probe system???
Regards,
Khattab 

5
General Questions and Answers / level alingment
« on: August 2, 2015, 01:43 »
Dear All,
I carried out some electron transport calculations and when i summit the manuscript, i got the following comment,

1- There is no discussion of the incorrect level alignment resulting from an LDA calculation, that is routinely corrected in similar calculations in the literature 
 How can reply to this comment,
Any help???
Regards
Khattab

6
General Questions and Answers / Re: HOMO & LUMO Idetification from MPSH energy spectrum
« on: January 4, 2015, 09:26 »
Thanks for all who participate in this question :) :) :),
Regards,
Khattab

7
General Questions and Answers / Re: HOMO & LUMO Idetification from MPSH energy spectrum
« on: January 4, 2015, 09:23 »
Dear Dr Anders Blom,
Thank you very much for your replay :) :) :), I followed the instruction in said in this link
http://quantumwise.com/forum/index.php?topic=50.0#.VKj3CmBxnmQ
and I found what I want,
Thank you again for your attention,
Regards,
Khattab 

8
General Questions and Answers / Re: HOMO & LUMO Idetification from MPSH energy spectrum
« on: December 31, 2014, 11:59 »
Quote from: Anders Blom on December 12, 2014, 02:22
That is not possible since the output only contains the eigenvalues and not the occupations of the levels.

Dear Dr Anders blom,
The attached file here is the log file of MPSH energy spectrum with population information, could you tell me know, which orbital is HOMO and which is lumo  ??? ??? ???
Thanks in Advance,
Khattab

9
General Questions and Answers / Re: HOMO & LUMO Idetification from MPSH energy spectrum
« on: December 30, 2014, 13:20 »
Quote from: Khattab on December 29, 2014, 08:17
Urgently need help :( :( :(
Dear All,
please help me as soon as possible, i carried out some calculation on series of system which matched on its structures with benzen-1,4-dithiol, i calculate energy spectrum and i want to identify HOMO, HOMO-1, HOMO-2, LUMO, LUMO+1 and LUMO +2  as so on, the attached file (compressed)  here is the input and out put of my system ( BDT) as an example, form the log file how can i identify these orbitals ??? ??? ???

Waiting for help as soon as possible >:( >:( >:(
Thanks in advance
Khattab 
Please help me

10
General Questions and Answers / Re: HOMO & LUMO Idetification from MPSH energy spectrum
« on: December 29, 2014, 08:17 »
Urgently need help :( :( :(
Dear All,
please help me as soon as possible, i carried out some calculation on series of system which matched on its structures with benzen-1,4-dithiol, i calculate energy spectrum and i want to identify HOMO, HOMO-1, HOMO-2, LUMO, LUMO+1 and LUMO +2  as so on, the attached file (compressed)  here is the input and out put of my system ( BDT) as an example, form the log file how can i identify these orbitals ??? ??? ???

Waiting for help as soon as possible >:( >:( >:(
Thanks in advance
Khattab 

11
General Questions and Answers / Re: Bias window identifcation help
« on: December 18, 2014, 10:30 »
Thank you Dr Anderson :) :) :) :)

12
General Questions and Answers / Re: Bias window identifcation help
« on: December 17, 2014, 18:59 »
Quote from: Anders Blom on December 17, 2014, 18:19
No, according to all expressions and comments and equations the bias window is then from -1 to +1. Vb is the BIAS, not the electrode voltages (Vb=Vleft-Vright)

Dear Dr anderson,
you say Vb=Vleft-Vright
            Vb= 2-0
            Vb= 2
from this equation  µL = EF-eVb/2 and µR = EF+ eVb/2
                                          µL= 0-2/2
                                             = -1        EF= 0eV
And                                    µR = 0 + 2/2
                                             = +1
                               so bias window is  from +1 to -1   is this right ??? ??? ???

can i consider only region from 0 to +1 as applied positive bias only ??? ??? ???
Thanks in advance,
Khattab
                                                    

13
General Questions and Answers / Re: Bias window identifcation help
« on: December 17, 2014, 17:07 »
Quote from: Khattab on November 11, 2014, 09:02
Dear dr  anders blom,
Thank you very much for you time and your effort to reply my questions , according to your answe bias window is the rang of -bias/2 to + bias/2, i follow this rule but during writing my paper i found paper which say that bias window is the limits of bias window, and is calculated from this equations

  µL = EF-eVb/2 and µR = EF+ eVb/2

 now i confused , if i the applied bias on left electrode is 2V and on right electrode is 0V , according to your answer bias window is the range from 0 to 1 ev and according to equations above the bias window is form 0 to -1   :D :D :D, what is true  ??? ??? ??? ???
waiting for your answer as soon as possible
Thanks in advance
Khattab

14
General Questions and Answers / Re: HOMO & LUMO Idetification from MPSH energy spectrum
« on: December 17, 2014, 16:47 »
Dear Dr Anders blom,
Thank you very much for your replay and your support for me not only for this question but in many previous question and posts,
Now i searched my manual and, i found that my script have nlprint option as the following
######################################################################
# Calculate physical properties
######################################################################
projected_hamiltonian_energy_spectrum = calculateProjectedHamiltonianEnergySpectrum(
    self_consistent_calculation = scf,
    projection_atoms = (18,19,20,21,22,23,24,25,26,27,28,29,)
)
if processIsMaster(): nlPrint(projected_hamiltonian_energy_spectrum)
if processIsMaster(): file.addToSample(projected_hamiltonian_energy_spectrum, 'Test22', 'Projected Hamiltonian Energy Spectrum')

I recalculate MPSH Energy spectrum and project it on the molecule atoms only and i got different results as in the attached files, Now is this right ??? ??? ??? ???
The script i used ( also attached ) can print the occupation ??? ??? ???
Now can i specify the energy of HOMO, LUMO, LUMO+1 and so on ??? ??? ???

Thanks in Advance,
Khattab   

15
General Questions and Answers / Re: HOMO & LUMO Idetification from MPSH energy spectrum
« on: December 16, 2014, 10:24 »
Dear Dr Anders blom,
Thank you for your replay, i checked my version and i don't find this option, i use ATK 2008.10 version is this option is available ??? ??? ???
If not could you help me to overcome this obstacles ??? ??? because i writing my paper now and i want to use this data   :) :) :)
Thanks in advance,
Khattab

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