Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.


Messages - Dipankar Saha

Pages: [1] 2 3 ... 35
1
General Questions and Answers / Electron Density
« on: July 11, 2020, 17:58 »
Hi,

'Electron Density' plot color-bar is showing a range (say)_

-5.2 * 10^-22     to     4.8   (Ang^-3).

Should not the lower limit be zero? What does this negative number mean?

Best_
Dipankar Saha


2
General Questions and Answers / EDD / Intraband contribution
« on: January 3, 2020, 09:40 »

Hi,

1)
 EDD analysis
QuantumATK version 2018.06

What does a negative sign mean? Is it depletion?

2)
Optical spectra
QATK 2019.12

Any Ref. for 'Intraband contribution' calculation ? 

Thanks and Regards_
Dipankar Saha

3
General Questions and Answers / Re: SOGGA.PBE
« on: January 3, 2020, 09:25 »
 Okay...  / Thank you Jess !  :)

4
Thank you !  :)

5
Hello,

1) For Plane Wave Calculator _QATK2019.12, if we select PAW pseudopotential method, we find various data sets as_
a) GPAW GGA
b) JTH GGA
c) Suggested GGA.

How are those different?


2) What is 'Partial Electron Density'?

Thanks and Regards_
Dipankar Saha



6
General Questions and Answers / Re: SOGGA.PBE
« on: January 1, 2020, 11:50 »
Besides, I wanted to know_

Is there any Ref/Tutorial available on 'PlaneWaveCalculator'_QATK2019.12 ?

7
General Questions and Answers / SOGGA.PBE
« on: December 20, 2019, 14:12 »
Hi,

1) For SOGGA.PBE calculation, I find 'force_ timereversal = False". What does that signify?

2) Besides, the default pseudopotential is set to --> 'SG15-SO [ ] SOGGA.PBE'.  Can't we use 'OMX [ ] GGA.PBE' for SOC calculations?

Thanks and Regards_
Dipankar Saha

8
General Questions and Answers / Re: Adsorption of molecules
« on: October 29, 2019, 20:44 »
Okay... / Using ATK, can we accurately model  adsorption of molecules ?


9
General Questions and Answers / Adsorption of molecules
« on: October 28, 2019, 16:07 »
Hi,
 Is there any new tutorial on adsorption of molecules on graphene surface?

Best_
Dipankar Saha

10
General Questions and Answers / Phonon / Dynamical matrix
« on: May 15, 2019, 16:29 »
ATK 2018.06_
# Phonon calculation

Any Documentation / Reference ??

Best_
Dipankar

11
General Questions and Answers / Re: Mobility
« on: April 8, 2019, 13:45 »
Thank you Petr !!  :)

12
General Questions and Answers / Mobility
« on: April 6, 2019, 18:01 »
Hi,

What is_
"mobility calculation with isotropic scattering" ? Can you provide references?

Thanks and Regards_
Dipankar

13
Okay ..... Thank you Petr for the details!  :)

Best_
Dipankar

14
General Questions and Answers / Re: Hybrid DFT SCF Loop
« on: March 24, 2019, 09:54 »
Thank you Petr for the details !  :)
 

15

What did you mean by saying_ "such as HSE to correct for single-particle excitation spectrum, but one do not account for two-particle excitation" ?
I meant exactly what I wrote that neither DFT nor hybrid functional approach (e.g., HSE functional) are able to describe two-particle excitations, e.g., excitons, see https://en.wikipedia.org/wiki/Exciton or a textbook on Solid State Physics or Many-Body Theory for more information on various excitonic effects.

You have got it all wrong! Focus was not on the word "two-particle excitation".

Previously, you mentioned_ "HSE to correct for single-particle excitation spectrum".  I wanted more details from you, about this 'correct for'!!


Pages: [1] 2 3 ... 35