Dear all,
I would like to know how to calculate and visualize the spatial charge density for HOMO(highest occupied molecular orbital) or any other state of orbital of adsorbate molecule on the surface.
Any helps will be deeply appreciated.
byhill
<span class='smallblacktext'>[ Edited ]</span>
Calculation and Visualization of the spatial charge density for HOMO
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byhill
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Calculation and Visualization of the spatial charge density for HOMO
Last edited by byhill on Mon Feb 23, 2009 10:24 am, edited 1 time in total.
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admin
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Calculation and Visualization of the spatial charge density for HOMO
please have a look at the chapter 'band decomposed charge density' in the online manual on how you can obtain the charge density of a single band or state. To plot the charge density, you can use a visualization software like STRENder or the data explorer.
Last edited by admin on Mon Feb 23, 2009 2:02 pm, edited 1 time in total.
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physicalattraction
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Calculation and Visualization of the spatial charge density for HOMO
I find the tool v2xsf combined with the program XCrySDen a good combination to visualize spatial LDOS.
Last edited by physicalattraction on Wed Feb 25, 2009 4:23 pm, edited 1 time in total.