Loading in 5 sec....

Tutorial: Quasiparticle and Optical Excitation Energies of the Benzene MoleculePowerPoint Presentation

Tutorial: Quasiparticle and Optical Excitation Energies of the Benzene Molecule

- By
**karli** - Follow User

- 97 Views
- Uploaded on

Download Presentation
## PowerPoint Slideshow about ' Tutorial: Quasiparticle and Optical Excitation Energies of the Benzene Molecule' - karli

**An Image/Link below is provided (as is) to download presentation**

Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author.While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server.

- - - - - - - - - - - - - - - - - - - - - - - - - - E N D - - - - - - - - - - - - - - - - - - - - - - - - - -

Presentation Transcript

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

- 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

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

- 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.

Download Presentation

Connecting to Server..