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A What is the most complex structure you can simulate at home?

  1. Oct 11, 2016 #1
    Let's say you have a good personal computer with these characteristics:

    i7-6700K, 32GB RAM, 256GB SSD, 2 x GTX 970 4GB

    And let's assume you can run your algorithms, software... for 24 hours.

    I wonder, if I would be calculating the orbital structure of an hydrogen atom with many electrons, What do you think it is the maximum number of electrons we could use to obtain an accurate prediction?

    In case we were calculating molecular properties, What do you think is the most complex structure we could simulate with those tools and amount of time?

    This is only to get an idea about what you can calculate at home without any supercomputer, so hopefully people with experience can tell aproximately were are the limits to personal computers.

  2. jcsd
  3. Oct 11, 2016 #2

    Filip Larsen

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    Don't forget you can do calculations on a GPU too, as these often can solve particular problems orders of magnitudes faster than your CPU. From years back I remember the BOINC-framework that allowed you to donate processing power to worthy causes. Even though you are not talking about doing distributed computing, the BOINC list may still give you an idea of what is possible.

    [1] http://en.wikipedia.org/wiki/General-purpose_computing_on_graphics_processing_units
    [2] http://boinc.berkeley.edu/wiki/GPU_computing
    [3] http://boinc.berkeley.edu/wiki/Project_list
  4. Oct 11, 2016 #3


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    A hydrogen atom only has one electron

    In general we use 'tricks' to do things like quantum mechanics, molecular dynamics, etc.

    Perhaps you can find something interesting here

    Googling 'COSMO physical properties' might also lead you to interesting areas (but it looks as if you want the engine, not the program).

    My advice is to learn a bit more about quantum mechanics first: a better use of your time.
  5. Oct 11, 2016 #4
    Thanks, it looks interesting. I will read all that information.

    I meant a many body problem in quantum mechanics, let's forget hydrogen.

    Thanks for the links.
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