multipole-expansion

Here are 3 public repositories matching this topic...

QuantumDynamicsLab / PES2MP

Psi4 based Potential energy surface for 1D/2D/4D collisions; TensorFlow (neural networks) Augmenting; Curve Fitting And Multipole Expansion

machine-learning collision curve-fitting neural-networks astrochemistry collisional-cross-section potential-energy-surfaces ab-initio-simulations rate-coefficients multipole-expansion molscat rigid-rotor cold-and-ultracold-collisions

Updated Feb 9, 2025
Python

QuantumDynamicsLab / PES2MP_ipynb

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PES2MP: Get radial coefficients from PES via multipole expansion

collision computational-chemistry curve-fitting spherical-harmonics scattering astrochemistry supervised-machine-learning theoretical-chemistry chemical-physics multipole legendre-polynomials multipole-expansion potential-energy-surface molscat

Updated Sep 13, 2023
Jupyter Notebook

rsfem / rsfem

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rsFEM is a software suite for aspherical atomic calculations based on a hybrid Finite Element (radial) / Multipole Expansion (spherical) discretization.

density-functional-theory schrodinger-equation finite-element-method all-electron pseudopotential multipole-expansion kohn-sham-dft atomic-calculation aspherical-solution

Updated Jan 4, 2023
MATLAB

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