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Quantifying Probabilistic Electron Transit times.

Project description

Transit-Chem

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Library for solving the time dependent schroedinger equation, and finding the probablilistic confidence of the time it takes for a quantum particle to move from one place to another. Based on this paper.

Features

  • Harmonic Oscillator Basis Functions
  • Functional API for Solving the Time Independent/Time Dependent Schroedinger Equation
  • Molecular manipulations: translation, rotation, etc
  • Guaranteed 90%+ test coverage
  • CLI for 1d transit time analysis
  • Caching and optimizations for overlap and hamiltonian integrals
  • Fully type hinted
  • Logging and input validation, with helpful error messages

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