Quantifying Probabilistic Electron Transit times.
Project description
Transit-Chem
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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