Bittner Group Code Repository

Profiles July 16, 2015, at 05:56 PM

This is an attempt to provide a historical archive of codes developed in our group. We will eventually include user guides, input/output files associated with specific calculations, and supporting info from various paper.

Exciton Code

This is our canonical tight-binding Exciton/Charge-separation model developed by Stoyan Karabunarliev.

  • Key References
  1. Polaron-excitons and electron-vibrational band shapes in conjugated polymers,S. Karabunarliev and Eric R. Bittner J. Chem. Phys. 118, 4291 (2003).
  2. Spin dependent electron-hole recombination kinetics in luminescent organic polymers,S. Karabunarliev and Eric R. Bittner Phys. Rev. Lett. 90, 057402 (2003).
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Mopac-vib + CI

  • Key references
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PPP code from Quantum Theory Program Exchange

  • Key references
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ppp.F Fortran source code
ppp.txt Text description

GaussCube

A Mathematica package fro visualizing orbitals and quantum chem. data

  • Key References or papers using this code
  • Download Files
  1. GaussCube.nb Mathematica file showing how to use the package
  2. GaussCube.m The actual Mathematica package.

Davydov soliton code

This is Dr. Anne Goj's modified version of TINKER to include quantum excitons and surface hopping methods

  • Key References or papers using this code
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PiMD

This is the TINKER package that incorporates a SCI description of the pi-electronic states

  • Key References or papers using this code
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TCLME

Time-convolutionless master equation code

  • Key References or papers using this code
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Mode projection codes

  • Key References or papers using this code
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Sean Derrickson's Quantum Cluster Code

  • Key References or papers using this code
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