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QuantumATK => General Questions and Answers => Topic started by: sweta on May 6, 2014, 10:08

Title: how to calculate orbital isosurfaces in two probe system
Post by: sweta on May 6, 2014, 10:08

hello quantumwise team,

I want to know how we can do orbital isosurface study of two probe system using ATK-VNL.

Kindly help!
 

Title: Re: how to calculate orbital isosurfaces in two probe system
Post by: zh on May 6, 2014, 12:36

what is the meaning of "orbital isosurface"? Please state more clearly what you want to do. I never heard of such terminology before.

Title: Re: how to calculate orbital isosurfaces in two probe system
Post by: sweta on June 9, 2014, 11:54

Dear Zh,

For eg. in Comp. Mat. Sci. 27, 151 (2003) K. Stokbro, J. Taylor, M. Brandbyge, J.-L. Mozos, and P. Ordejón. Comp. Mat. Sci., 27, 151, 2003, eigen states of MPSH (fig 3 (c)) and Isosurface of the induced density & contour plot of potential drop at 1 V (fig. 4 (b)) both are calculated. It seems that both the figures are same just having the difference of applied bias. so why they use different name like eigen state and Isosurface?

Kindly reply!

Thanks in advance..

Title: Re: how to calculate orbital isosurfaces in two probe system
Post by: sweta on June 9, 2014, 13:53

Dr. Blom,

Kindly help to answer my question

Title: Re: how to calculate orbital isosurfaces in two probe system
Post by: Anders Blom on June 10, 2014, 13:06

http://en.wikipedia.org/wiki/Isosurface
http://www.merriam-webster.com/dictionary/eigenstate
http://quantumwise.com/forum/index.php?topic=914.0#.U5bmkChAeRI