Tutorial quasiparticle and optical excitation energies of the benzene molecule
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Tutorial: Quasiparticle and Optical Excitation Energies of the Benzene Molecule. Sahar Sharifzadeh Molecular Foundry, LBNL [email protected] /global/project/ projectdirs /m1694/BGW-2013/7-benzene. Goals.

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Tutorial quasiparticle and optical excitation energies of the benzene molecule
Tutorial: Quasiparticle and Optical Excitation Energies of the Benzene Molecule

  • Sahar Sharifzadeh

  • Molecular Foundry, LBNL

  • [email protected]

/global/project/projectdirs/m1694/BGW-2013/7-benzene


Goals
Goals

  • Run a basic GW/BSE calculation for a gas-phase molecule and understand the input parameters and considerations that are unique to this problems.

  • Calculate close to quantitatively accurate excitation energies and compare with experiment

  • Understand the convergence behavior of GW/BSE


Workflow for tutorial
Workflow for Tutorial

SCF

GW/BSE

Espresso

pw.x

Espresso

pp.x

Epsilon

Sigma

Choose

supercell

Surface.x

Kernel

Absorption

Espresso

pw.x

Espresso

pp.x

Summarize Eigenvectors

Vacuum

level shift

Average.py

/global/project/projectdirs/m1694/BGW-2013/7-benzene


Some hints on benzene
Some Hints on Benzene

  • Isolated molecule  only k-point (0,0,0) necessary

  • No shifted grid for Epsilon

  • No wavefunction interpolation in BSE

  • If having run errors, try “/bin/bash/” before starting to run

  • Run kernel and sigma at the same time

/global/project/projectdirs/m1694/BGW-2013/7-benzene

BN Calculation Instructions

>> cp -rP /project/projectdirs/m1694/BGW-2013/6-boron_nitride $SCRATCH/

Please go the directory ``6-boron_nitride/1-mf/``

Enter each directory in numerical order and follow the instructions in the README files.


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