QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: qingling on October 21, 2009, 04:05

Title: How to calculate the projected density of each MPSH state?
Post by: qingling on October 21, 2009, 04:05

Hello, everyone! Now I meet a problem: one review suggestion to my submitted paper is: "Eigenvalues and functions of the MPSH states are calculated for analysis of the conductance. However, the MPSH energies are not sufficient to analyze conductance channel. The coupling strength of MPSH states with electrodes is also important factor. Simply, authors can calculate the projected density of each MPSH state."
To my knowledge,  ATK manual only mentioned DOS and LDOS,but the two all are not the asked results. And I searched this forum the "PDOS" that can calculated in ATK is projected DOS on some atoms.
How to solve the reviewee's suggestion about PDOS on some state?
Thanks!!!!

Title: Re: How to calculate the projected density of each MPSH state?
Post by: Anders Blom on October 21, 2009, 14:29

The referee is right that this information would be useful, but unfortunately this capability is currently not available in ATK. It is a feature we do plan to include quite soon, however.

For now, the spatially resolved MPSH eigenstate can provide at least a picture of how well the MPSH states are connected to the leads.

Title: Re: How to calculate the projected density of each MPSH state?
Post by: qingling on October 22, 2009, 15:47

Thank you, Anders Blom !
I searched through many papers to study PDOS. In one papaer I found a  formula of PDOS very similar the difination of LDOS in our ATK manual.
If I set the energy in LDOS as the specific value of the calculated MPSH eigenvalue, can the  LDOS represent the mean of the referee?

Title: Re: How to calculate the projected density of each MPSH state?
Post by: Anders Blom on October 22, 2009, 18:01

The LDOS applies to the entire system, and doesn't project onto the MPSH state itself. But it's better than nothing :)

Title: Re: How to calculate the projected density of each MPSH state?
Post by: zdhlover on May 19, 2010, 14:00

 ;D ;D ;D
hi, good everyone
I also meet the same question,I want to know when we can calculate the projected density of each MPSH state or the projected density of states of the specified atom in the bulk system or the central region?

Thanks a lot!

Title: Re: How to calculate the projected density of each MPSH state?
Post by: Anders Blom on May 19, 2010, 14:13

PDOS for specific atoms will be available in the summer 2010 release.

We have made a note of the request to project on MPSH eigenstates, and plan to include this feature for the winter 2010 release. (Note that beta-versions of that release will be out quite soon during the autumn, so depending on prioritization it might be available much sooner than winter, but it cannot be promised.)