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Computing Lennard-Jones potentials for molecules

  1. Jun 15, 2005 #1
    anyone here have knowledge on computing Lennard-Jones potentials for molecules using periodic boundaries versus doing it on the 3D surface of a hypersphere?
     
  2. jcsd
  3. Jun 24, 2005 #2
    1) hypersphere is a sphere in 4D space.
    2) Solid state theoretician did a lot of band calculations in ancient times. I would recommentto look in old textbook by Harrison, or any book in theoretical Solid State Physics from 50-60ies.
     
  4. Jun 26, 2005 #3
    yes, im aware of the theory, and have written computer code to do it, but am having problems related to the Hamiltonian.

    the surface of a hypersphere is 3D, which means that an alternative to periodic imaging under boundary conditions is to implement a particle system on the surface of a hypersphere, thereby getting rid of the boundaries.

    anyone on here actually implemented something like this?
     
  5. Jun 26, 2005 #4

    Gokul43201

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    quetzal,

    I doubt you'll find anyone here. The only person here I know who's done any serious computation is Zz - I believe he did some Quantum Monte Carlo simulation; for what system, I can't recall.

    I've come across a few computations similar to what you are doing (except they were done for clusters) when I spent some time looking into clusters and nano-particles and MO-based calculations thereof...but know too little of such stuff to speak intelligently.
     
  6. Jun 26, 2005 #5
    thx for the headsup Gokul, i havent done much quantum calculation yet (but probably will soon), just pchem modeling of solutions using lennard-jones, stat mech, etc.
     
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