Dear Daniele,
coming back to one of your previous answer, you told me that in order to get the single value Kx or Kd at q=0 I should compute:
<Psi_lambda | Kx | Psi_lambda>=\sum_cvk \sum_c'vk'' A_lambda^cvk A*_lambda^c'v'k' <cvk|Kx|c'v'k'>.
On the other hand, for q different from zero I don't see where the difference is: I mean, the only thing is to consider k' = k-q isn't it?
Best,
Davide
Q dependence of exciton eigenvalues
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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Re: Q dependence of exciton eigenvalues
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Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
- Daniele Varsano
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Re: Q dependence of exciton eigenvalues
Dear Davide,
Best,
Daniele
Yes, for finite q, this is your basis, and these are the elements written in the excitonic matrix.On the other hand, for q different from zero I don't see where the difference is: I mean, the only thing is to consider k' = k-q isn't it?
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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- Posts: 71
- Joined: Sat Jun 06, 2020 10:43 am
Re: Q dependence of exciton eigenvalues
Dear All,
So I am trying to implement the feature to extract those informations from the ndb.BS_PAR* database. Just a few questions regarding that:
1) What is actually stored in BSE_RESONANT is the whole kernel (i.e. K = Kx + Kd) isn't it? So in order to get the two contributions separately I should do a singlet computation with BSENGexx different from zero from which I get the whole K and a triplet computation with BSENGexx = 0 so that I only get Kd. Then Kx = K - Kd. Is it right?
2) Concerning the size of the database, this is 2500. My computation has 5 valence and 5 conduction bands and 100k points in the whole BZ (which are reduced to 51k points by symmetry). So I assume the size is 5x5x100=2500 and there is no symmetry reduction in the database. Is it correct?
Best,
Davide
So I am trying to implement the feature to extract those informations from the ndb.BS_PAR* database. Just a few questions regarding that:
1) What is actually stored in BSE_RESONANT is the whole kernel (i.e. K = Kx + Kd) isn't it? So in order to get the two contributions separately I should do a singlet computation with BSENGexx different from zero from which I get the whole K and a triplet computation with BSENGexx = 0 so that I only get Kd. Then Kx = K - Kd. Is it right?
2) Concerning the size of the database, this is 2500. My computation has 5 valence and 5 conduction bands and 100k points in the whole BZ (which are reduced to 51k points by symmetry). So I assume the size is 5x5x100=2500 and there is no symmetry reduction in the database. Is it correct?
Best,
Davide
-----------------------------------------------------
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Q dependence of exciton eigenvalues
Dear Davide,
1) You can do a triplet calculation (Kd only) and an Hartree calculation (Kx only).
2) Yes the matrix is stored in the full BZ.
Best,
Daniele
1) You can do a triplet calculation (Kd only) and an Hartree calculation (Kx only).
2) Yes the matrix is stored in the full BZ.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
-
- Posts: 71
- Joined: Sat Jun 06, 2020 10:43 am
Re: Q dependence of exciton eigenvalues
Dear Daniele,
Thank you for your answer. How do you do a Hartree only (Kx) calculation in BSE?
Best,
Davide
Thank you for your answer. How do you do a Hartree only (Kx) calculation in BSE?
Best,
Davide
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Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Q dependence of exciton eigenvalues
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/