Grid-based methods for solving the Schrödinger Equation have been shown to be very powerful techniques when solutions may be inaccessible by more traditional means.  In this poster, the development of a software package, PyFGH, will be presented.  PyFGH is a Python-based implementation of the Fourier Grid Hamiltonian (FGH) method, a grid-based method that formally expands the wavefunction in terms of Dirac delta functions.  Accuracy of the method is limited only by the length and size of the grid.  The current implementation is focused on solution of the vibrational Schrödinger Equation (VSE) for diatomic and nonlinear triatomic molecules.  Comparisons with other grid-based methods, as well as more traditional methods, are presented.  Implications for extending FGH to other types of problems will also be discussed.

Development of PyFGH, a python-based implementation of the Fourier grid Hamiltonian method

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.