Computing Lennard-Jones potentials for molecules

[quetzalcoatl9]

anyone here have knowledge on computing Lennard-Jones potentials for molecules using periodic boundaries versus doing it on the 3D surface of a hypersphere?

 

[shyboy]

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.

 

[quetzalcoatl9]

yes, I am 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?

 

[Gokul43201]

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.

 

[quetzalcoatl9]

thx for the headsup Gokul, i haven't done much quantum calculation yet (but probably will soon), just pchem modeling of solutions using lennard-jones, stat mech, etc.