and Optical Excitation Energies of the Benzene Molecule Sahar Sharifzadeh Molecular Foundry LBNL ssharifzadehlblgov globalproject projectdirs m1694BGW20137benzene Goals Run a basic GWBSE calculation for a gasphase molecule and understand the input parameters and considerations t ID: 1007101
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1. Tutorial: Quasiparticle and Optical Excitation Energies of the Benzene MoleculeSahar SharifzadehMolecular Foundry, LBNLssharifzadeh@lbl.gov/global/project/projectdirs/m1694/BGW-2013/7-benzene
2. GoalsRun 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 experimentUnderstand the convergence behavior of GW/BSE
3. Workflow for TutorialSCF/global/project/projectdirs/m1694/BGW-2013/7-benzeneGW/BSEAverage.pySurface.xEspressopw.xEspressopp.xEspressopw.xEspressopp.xKernelAbsorptionSummarize EigenvectorsEpsilonSigmaChoose supercellVacuum level shift
4. 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>> 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.BN Calculation Instructions