Une simulation de l'évolution d'un paquet d'onde gaussien
Solving Schrodinger Equation Numerically
2D Time independent Schroedinger equation solver
A python package for computer-aid drug design.
Schrodinger-Poisson solver in 1D demonstrator
Quantum to Molecular Mechanics (Q2MM)
Computes the electronic band structure of Zinc Blende semiconductor
GPU Gross-Pitaevskii Equation numerical solver for rapidly rotating Bose-Einstein condensates. Further development and maintenance from https://github.com/GPUE-group/GPUE
Computes the electronic band structure of bulk ZB semiconductor with k.p models WITH STRAIN
Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desmond.
3D Time independent Schroedinger equation solver
Computes the electronic band structure of bulk ZB semiconductor with various k.p models
This repository contains Python 3 scripts for simulating the passage of a 2D Gaussian wave packet through a double slit. For this, the 2D Schrödinger equation is solved using the Crank-Nicolson numerical method.
1D Time independent Schroedinger equation solver
Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.
An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution of Jaguar and AutoTS calculations for molecular thermodynamics and kinetics.
1D Schroedinger solver in semiconductor with effective mass
1D Schroedinger solver in semiconductor with non-parabolicity
Scattering on a Lennard-Jones potential, cross-section computation.
Solve the N-D time-independent Schrödinger equation for a single particle.
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