asr.bse

Summary

This is the documentation for asr.bse-recipe. This recipe is comprised of 2 instructions, namely:

Run this recipe through the CLI interface

$ asr run asr.bse

or as a python module

$ python -m asr.bse

Detailed description

Bethe Salpeter absorption spectrum.

Steps

asr.bse:calculate

asr.bse.calculate(atoms, calculator={'charge': 0, 'convergence': {'bands': 'CBM+3.0'}, 'kpts': {'density': 12.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'nbands': '200%', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'txt': 'gs.txt', 'xc': 'PBE'}, kptdensity=20.0, ecut=50.0, mode='BSE', bandfactor=6, nv_s=- 2.3, nc_s=2.3)[source]

Calculate BSE polarizability.

Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • kptdensity (float) –

  • ecut (float) –

  • mode (str) –

  • bandfactor (int) –

  • nv_s (float) –

  • nc_s (float) –

Return type

asr.core.results.ASRResult

asr.bse

asr.bse.main(atoms, calculator={'charge': 0, 'convergence': {'bands': 'CBM+3.0'}, 'kpts': {'density': 12.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'nbands': '200%', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'txt': 'gs.txt', 'xc': 'PBE'}, kptdensity=6.0, ecut=50.0, mode='BSE', bandfactor=6, nv_s=- 2.3, nc_s=2.3)[source]
Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • kptdensity (float) –

  • ecut (float) –

  • mode (str) –

  • bandfactor (int) –

  • nv_s (float) –

  • nc_s (float) –

Return type

asr.bse.Result

class asr.bse.Result(bse_alphax_w, bse_alphay_w, E_B, bse_alphaz_w)[source]
Parameters
  • bse_alphax_w (List[float]) –

  • bse_alphay_w (List[float]) –

  • E_B (float) –

  • bse_alphaz_w (List[float]) –

property E_B: float

The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].

Return type

float

property bse_alphax_w: List[float]

BSE polarizability x-direction.

Return type

typing.List[float]

property bse_alphay_w: List[float]

BSE polarizability y-direction.

Return type

typing.List[float]

property bse_alphaz_w: List[float]

BSE polarizability z-direction.

Return type

typing.List[float]