COMPUTATIONAL

Modelling the collisions of molecules and molecular ions

with electrons. Solving models with High Performance Computation.

The general idea of the project is to provide computationally solvable models of electron collisions with small molecules and molecular ions. Solving models in both time independent and time dependent frame provides deep insight to the dynamics of such collisions and complex structures in measurable quantities such as process cross sections.

The project is based on multiple computational methods for solving either driven Schrödinger equation or time dependent Schrödinger equation. Some of the methods and libraries are provided as libraries developed within this project, others are referenced since they are already available to general public.

There are multiple models investigated within the project. Most of them describes the dynamics of electron collisions with neutral diatomic molecules.

The first set consists of multiple two-dimensional models of neutral diatomics which shares the same function for both neutral and interacion potential. Currently three molecules are investigated: NO, N_{2} and F_{2}.

The second investigated set has currently only one member of H_{2}^{+} diatomic cation.

The intention is to divide the project in multiple tools as standalone libraries so the code may be used in various different projects as well.

The tools are under development and their structure and division of methods may be changed in the future.

Discretization of continuous variable into finite set of segments (elements).

Representation of a continuous function by a small set of continuous basis functions.

Preventing the reflection of outgoing waves via bending real variable into the complex plane.

Approximation of unitary evolution operator via N/N Padé expansion of exponential.

Approximation of unitary evolution operator via Chebyshev expansion of exponential.

We encourage anyone interested in the project to contact us. Participation or collaboration is very welcome.

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