Bethe-Salpeter kernel - Revision history

Fulvio: /* Choosing input parameters */

2023-05-24T12:56:52Z

Choosing input parameters

← Older revision		Revision as of 12:56, 24 May 2023
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	The third parameter gives the range of quasiparticle states (their band index) that define the basis of quasiparticle pairs that we need to describe the excitons (in the energy range of interest).		The third parameter gives the range of quasiparticle states (their band index) that define the basis of quasiparticle pairs that we need to describe the excitons (in the energy range of interest).
	For example since we have 8 occupied bands, here we consider the pairs of bands: ''6-9'', ''6-10'', ''7-9'', ''7-10'', ''8-9'', ''8-10'' (those are 6 pairs of bands = 2 valence times 3 conduction bands).		For example since we have 8 occupied bands, here we consider the pairs of bands: ''6-9'', ''6-10'', ''7-9'', ''7-10'', ''8-9'', ''8-10'' (those are 6 pairs of bands = 3 valence times 2 conduction bands).

	For each of those pairs we then consider all '''k''' points in the Brillouin zone available from the DFT calculations. Since we have a ''6 x 6 x 2'' grid, this amounts to 72 '''k''' points in the Brillouin zone.		For each of those pairs we then consider all '''k''' points in the Brillouin zone available from the DFT calculations. Since we have a ''6 x 6 x 2'' grid, this amounts to 72 '''k''' points in the Brillouin zone.

Attacc: /* Choosing input parameters */

2022-04-05T07:40:46Z

Choosing input parameters

← Older revision		Revision as of 07:40, 5 April 2022
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	The input opens in the standard editor. The relevant input parameters to be changed are		The input opens in the standard editor. The relevant input parameters to be changed are

	[[Variables#BSENGexx\|BSENGexx]] = ~~30 Ry~~		[[Variables#BSENGexx\|BSENGexx]] = 30000 mRy
	[[Variables#BSENGBlk\|BSENGBlk]] = ~~4 Ry~~		[[Variables#BSENGBlk\|BSENGBlk]] = 4000 mRy
	% [[Variables#BSEBands\|BSEBands]]		% [[Variables#BSEBands\|BSEBands]]
	6 \| 10 \|		6 \| 10 \|

Davide: /* Choosing input parameters */ "-V qp" removed

2021-04-14T11:56:59Z

Choosing input parameters: "-V qp" removed

← Older revision		Revision as of 11:56, 14 April 2021
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	==Choosing input parameters==		==Choosing input parameters==
	Generate the input file by invoking yambo with the option <code>-o b -k sex ~~-V qp~~</code> from the command line:		Generate the input file by invoking yambo with the option <code>-o b -k sex</code> from the command line:

	$ yambo -o b -k sex ~~-V qp~~ -F 02_3D_BSE_kernel.in -J 3D_BSE		$ yambo -o b -k sex -F 02_3D_BSE_kernel.in -J 3D_BSE

	The input opens in the standard editor. The relevant input parameters to be changed are		The input opens in the standard editor. The relevant input parameters to be changed are

Myrta at 15:02, 28 March 2021

2021-03-28T15:02:31Z

← Older revision		Revision as of 15:02, 28 March 2021
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	* Previous module: [[Static screening]]		* Previous module: [[Static screening]]
	* Next module: [[Bethe-Salpeter solver: diagonalization \| diagonalization]]		* Next module: [[Bethe-Salpeter solver: diagonalization \| Bethe-Salpeter solver: diagonalization]]
	* Back to [[Calculating optical spectra including excitonic effects: a step-by-step guide]] tutorial		* Back to [[Calculating optical spectra including excitonic effects: a step-by-step guide]] tutorial
	* [[Tutorials\|Back to tutorials menu]]		* [[Tutorials\|Back to tutorials menu]]

Myrta at 15:00, 28 March 2021

2021-03-28T15:00:10Z

← Older revision		Revision as of 15:00, 28 March 2021
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	* How to compute the Bethe-Salpeter kernel		* How to compute the Bethe-Salpeter kernel

	==~~Links~~==		==Navigate==

	* Previous module: [[Static screening]]		* Previous module: [[Static screening]]
	* ~~Numerically solving the Bethe-Salpeter equation~~: [[Bethe-Salpeter solver: diagonalization \| diagonalization]]		* Next module: [[Bethe-Salpeter solver: diagonalization \| diagonalization]]
	* Back to [[Calculating optical spectra including excitonic effects: a step-by-step guide]] tutorial		* Back to [[Calculating optical spectra including excitonic effects: a step-by-step guide]] tutorial
	* [[Tutorials\|Back to tutorials menu]]		* [[Tutorials\|Back to tutorials menu]]

Myrta at 14:59, 28 March 2021

2021-03-28T14:59:24Z

← Older revision		Revision as of 14:59, 28 March 2021
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	* Previous module: [[Static screening]]		* Previous module: [[Static screening]]
	* Bethe-Salpeter equation ~~solvers~~: [[Bethe-Salpeter solver: diagonalization \| diagonalization~~]] or [[Bethe-Salpeter solver: Lanczos-Haydock \| Lanczos-Haydock~~]]		* Numerically solving the Bethe-Salpeter equation: [[Bethe-Salpeter solver: diagonalization \| diagonalization]]
	* Back to [[Calculating optical spectra including excitonic effects: a step-by-step guide]] tutorial		* Back to [[Calculating optical spectra including excitonic effects: a step-by-step guide]] tutorial
	* [[Tutorials\|Back to tutorials menu]]		* [[Tutorials\|Back to tutorials menu]]
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	value \| 1.000000 \| 1.000000 \| # [EXTQP BSK BSS] E parameters (c/v) eV\|adim\|adim		value \| 1.000000 \| 1.000000 \| # [EXTQP BSK BSS] E parameters (c/v) eV\|adim\|adim

	Note that if you know also the values of the conduction and valence ~~streachings~~ you can insert them instead of using the default values of 1.		Note that if you know also the values of the conduction and valence stretching you can insert them instead of using the default values of 1.


	Instead if you have already generated a ndb.QP database for the full set of k-points and energies of the excitonic ~~hamiltonian~~,		Instead, if you have already generated a ndb.QP database for the full set of k-points and energies of the excitonic Hamiltonian,
	you can read it in this way		you can read it in this way

Fulvio: /* Bethe-Salpeter kernel runlevel */

2021-03-24T14:33:04Z

Bethe-Salpeter kernel runlevel

← Older revision		Revision as of 14:33, 24 March 2021
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	3D_BSE/ndb.BS_Q1		3D_BSE/ndb.BS_Q1

	~~Note that this database, which is in netCDF format, as well as any other netCDF database produced by yambo, can be accessed and read using [[First steps in Yambopy\| python modules]].~~

	==Summary==		==Summary==

Fulvio: /* Bethe-Salpeter kernel runlevel */

2021-03-24T14:25:19Z

Bethe-Salpeter kernel runlevel

← Older revision		Revision as of 14:25, 24 March 2021
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	Run the calculation by invoking yambo in the command line:		Run the calculation by invoking yambo in the command line:
	$ yambo -F 02_3D_BSE_kernel.in -J 3D_BSE		$ yambo -F 02_3D_BSE_kernel.in -J 3D_BSE
	In the log (either in standard output or in <code>~~l_optics_bse_bsk~~</code>), after various setup/loading, the kernel is calculated:		In the log (either in standard output or in <code>l-3D_BSE_optics_dipoles_bse</code>), after various setup/loading, the kernel is calculated:

	<01s> [05.03.03] Main kernel loop		<01s> [05.03.03] Main kernel loop
	<02s> Kernel \|########################################\| [100%] --(E) --(X)		<02s> Kernel \|########################################\| [100%] --(E) --(X)

	In the report <code>r-~~3D_BSE_optics_bse_dipoles_em1s~~</code> the information relative to this runlevel are reported under the section:		In the report <code>r-3D_BSE_optics_dipoles_bse</code> the information relative to this runlevel are reported under the section:

	[05] Bethe Salpeter Equation @q1		[05] Bethe Salpeter Equation @q1

Fulvio: /* Bethe-Salpeter kernel runlevel */

2021-03-24T13:58:15Z

Bethe-Salpeter kernel runlevel

← Older revision		Revision as of 13:58, 24 March 2021
Line 76:		Line 76:
	3D_BSE/ndb.BS_Q1		3D_BSE/ndb.BS_Q1

	Note that this database, which is in netCDF format, as well as any other netCDF database produced by yambo, can be accessed and read using [[First steps in ~~yambopy~~ \| python modules]].		Note that this database, which is in netCDF format, as well as any other netCDF database produced by yambo, can be accessed and read using [[First steps in Yambopy\| python modules]].

	==Summary==		==Summary==

Fulvio: /* Bethe-Salpeter kernel runlevel */

2021-03-24T13:57:53Z

Bethe-Salpeter kernel runlevel

← Older revision		Revision as of 13:57, 24 March 2021
Line 76:		Line 76:
	3D_BSE/ndb.BS_Q1		3D_BSE/ndb.BS_Q1

	~~Notice~~ that this database, which is in netCDF format, as well as any other netCDF database produced by yambo, can be accessed and read using [First steps in yambopy \| python modules].		Note that this database, which is in netCDF format, as well as any other netCDF database produced by yambo, can be accessed and read using [[First steps in yambopy \| python modules]].

	==Summary==		==Summary==

← Older revision		Revision as of 07:40, 5 April 2022
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	The input opens in the standard editor. The relevant input parameters to be changed are		The input opens in the standard editor. The relevant input parameters to be changed are

	[[Variables#BSENGexx\|BSENGexx]] = ~~30 Ry~~		[[Variables#BSENGexx\|BSENGexx]] = 30000 mRy
	[[Variables#BSENGBlk\|BSENGBlk]] = ~~4 Ry~~		[[Variables#BSENGBlk\|BSENGBlk]] = 4000 mRy
	% [[Variables#BSEBands\|BSEBands]]		% [[Variables#BSEBands\|BSEBands]]
	6 \| 10 \|		6 \| 10 \|