Computing Lennard-Jones potentials for molecules

In summary, the conversation discusses the use of hyperspheres in computing Lennard-Jones potentials for molecules. One participant suggests using old textbooks for guidance, while another mentions implementing a particle system on the surface of a hypersphere to avoid boundaries. However, it is mentioned that it may be difficult to find someone who has implemented this approach. Another participant mentions their experience with similar computations for clusters and nano-particles.
  • #1
quetzalcoatl9
538
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?
 
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  • #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.
 
  • #3
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?
 
  • #4
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.
 
  • #5
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.
 

1. What is a Lennard-Jones potential?

A Lennard-Jones potential is a mathematical model used to describe the interactions between two molecules, typically in a gas or liquid state. It takes into account both attractive and repulsive forces between the molecules.

2. How is a Lennard-Jones potential calculated?

A Lennard-Jones potential is calculated using the Lennard-Jones equation, which takes into account the distance between the molecules, their size, and the strength of their attractive and repulsive forces. This equation is then applied to all pairs of molecules in a system to determine the overall potential energy.

3. What does computing Lennard-Jones potentials involve?

Computing Lennard-Jones potentials involves using computer simulations and mathematical algorithms to calculate the interactions between molecules in a system. This includes determining the distance between molecules, their sizes, and the strength of their interactions.

4. What is the importance of computing Lennard-Jones potentials for molecules?

Computing Lennard-Jones potentials is important for understanding the behavior and properties of molecules in different states of matter. It can be used to predict the structure, stability, and interactions of molecules in various environments, which is essential in fields such as chemistry, materials science, and biophysics.

5. Are there any limitations to using Lennard-Jones potentials?

Yes, there are some limitations to using Lennard-Jones potentials. They are most accurate for simple, spherical molecules and may not accurately represent more complex molecules or systems. Additionally, they do not account for quantum mechanical effects and may not be suitable for describing interactions at very high energies.

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