Software for quantum calculations?

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Discussion Overview

The discussion centers around the search for free software or simulators capable of handling complex quantum calculations, such as integrals of wave functions, transition probabilities, and average positions, particularly for systems beyond simple models like the particle in a box.

Discussion Character

  • Exploratory, Technical explanation, Debate/contested

Main Points Raised

  • One participant inquires about free simulators for complex quantum calculations, specifically mentioning the need for handling integrals related to wave functions.
  • Another participant suggests using general math software like Octave, Maple, Mathematica, and Matlab, indicating that less automated software may be preferable.
  • A third participant expresses a more casual approach as an enthusiast, mentioning a resource they found that offers various topics for exploration, despite the large download size of the associated app.
  • A fourth participant provides a link to a Wikipedia page listing quantum chemistry and solid-state physics software, potentially as a resource for the original inquiry.

Areas of Agreement / Disagreement

Participants do not appear to reach a consensus on specific software recommendations, and multiple viewpoints regarding the use of general math software versus dedicated resources remain present.

Contextual Notes

Some participants express preferences based on their level of expertise, with distinctions made between professional use and amateur exploration. The discussion does not resolve which software is best suited for the tasks mentioned.

houlahound
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is there any decent free simulators or software for doing the massive integrals involved with square of wave functions, the area under the square of them. transition probabilities, average position etc for systems more complex than a particle in a box.
 
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Nothing specific comes to mind that meets your description.
I use general math software. Octave, Maple etc .. .also mathematica, and Matlab.
The less the math software does for you the better.
 
I agree if I was a student or professional.

as I am an enthusiast/amateur, physics hobby guy I am free to take the lazy path and play with the results and let the pro's do the heavy lifting.

I found this goldmine of things to play with, topics available will keep me off the streets for the rest of this lifetime and into the next 3.

requires downloading their free app which was a huge download.

http://demonstrations.wolfram.com/HydrogenOrbitals/

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