https://github.com/akimovlab/project_pysycomp

Documentation of the Pysces code

https://github.com/akimovlab/project_pysycomp

Repository

Documentation of the Pysces code

https://github.com/AkimovLab/Project_pysycomp/blob/master/

# PySyComp

[![Build Status](https://travis-ci.org/Quantum-Dynamics-Hub/pysces.svg?branch=master)](https://travis-ci.org/Quantum-Dynamics-Hub/pysces)


## Installation

1. Please make sure both Sympy and Matplotlib are installed, using the links in the "Documentation" section. 
2. Git clone this repository into the desired location.

## Documentation

The documentation is available [here](https://quantum-dynamics-hub.github.io/pysces/index.html)

This is experimental code for quantum mechanics, in order to be used for teaching purpose.

The PySyComp library created uses [Sympy](https://github.com/sympy/sympy) and [Matplotlib](https://github.com/matplotlib/matplotlib) libraries as a backend. This library is still in progress.

## Contents

Note that the "Tutorials" folder contains foundations of quantum mechanics such as:

1. Commutators & Operators

2. Plotting Particle in a Box

  - Normalization
  - Expectation Values
  - Plotting

3. Quantized Hamiltonian Dynamics

  - Morse Potential
  - Gaussian Potential
  - Double Well Potential

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Some of the other areas of interest are:

Spherical Harmonics, Harmonic Oscillators, Anharmonic Oscillators, Perturbation Theory, Ladder Operators

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Some areas of higher level research for implementing the code can be found in the following files, and are not intended for teaching purposes:

heisenberg_EOM    (Heisenberg Equation of Motion - in progress)

gaussian_wavepackets (Gaussian Wave Packets - in progress)

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## PySyComp in Literature

PySyComp: A Symbolic Python Library for the Undergraduate Quantum Chemistry Course

Cite PySyComp: 

Elizabeth Stippell, Alexey V. Akimov, and Oleg V. Prezhdo
Journal of Chemical Education 2023 100 (10), 4077-4084
DOI: 10.1021/acs.jchemed.2c00974

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## Authors

This code is created by Elizabeth Stippell, Lauryn Jerz under the guidance of Dr. Alexey Akimov at the University at Buffalo

Year: 2020

Owner

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