Normal coordinate substitutions with periodic boundary conditions

In summary, normal coordinate substitutions are a mathematical technique used to simplify the equations of motion in systems with periodic boundary conditions. These conditions simulate the behavior of a system as if it were repeated infinitely in all directions. By transforming the coordinates, the equations can be expressed in terms of normal modes, making it easier to analyze the collective motion of the system's atoms. This technique is commonly used in the study of crystals, polymers, and other periodic structures, as well as in computational chemistry to model molecules and chemical reactions. Its purpose is to provide a more efficient and accurate analysis of complex periodic structures, particularly in the fields of materials science and solid state physics.
  • #1
phdojg
5
0
Could someone plase hep me with normal coordinate substitutions with periodic boundary conditions, I can't see where the 1/N cancels in the attached file

Thanks

Doug
 

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  • #2
Probably:
[tex]\sum_{k} e^{i (k - k') a} = N \delta_{k,k'}[/tex]

(If k = k' then you have the sum over 1, so you get the number of terms N).
 
  • #3


Hi Doug,

Normal coordinate substitutions with periodic boundary conditions can be a complex topic, but I'll do my best to provide some guidance. The 1/N cancellation you are referring to is likely related to the number of particles in your system, N. In periodic boundary conditions, the system is essentially infinite, so the number of particles is also infinite. However, for practical purposes, we can only simulate a finite number of particles. This is where the 1/N factor comes into play.

In normal coordinate substitutions, we are essentially transforming our coordinates in order to simplify our equations and make them easier to solve. This transformation may involve dividing by the square root of the mass of each particle, which can introduce a factor of 1/N. However, in the case of periodic boundary conditions, this factor is essentially cancelled out by the infinite number of particles in the system.

I would suggest looking at the specific equations and variables in the attached file to better understand where the 1/N cancellation is occurring. Also, it may be helpful to consult with a colleague or a textbook for further clarification. Best of luck with your research!
 
  • #4


Hello Doug,

Normal coordinate substitutions with periodic boundary conditions can be a tricky concept to grasp, but I will do my best to explain it to you. The 1/N term in the attached file refers to the number of particles in a system, and it is used to account for the periodic nature of the boundaries. Essentially, when using periodic boundary conditions, the system is repeated infinitely in all directions, creating a periodic lattice. This means that the total number of particles in the system is not just the number within the boundaries, but also includes the particles in the adjacent lattices.

When performing normal coordinate substitutions, the equations are typically written in terms of the coordinates of the particles within the boundaries. However, to account for the periodicity of the system, we also need to include the coordinates of the particles in the adjacent lattices. This is where the 1/N term comes in - it cancels out the extra coordinates of the adjacent particles, leaving us with just the coordinates within the boundaries.

I hope this helps clarify the concept for you. If you have any further questions, please don't hesitate to ask. Best of luck with your studies.

Best regards,
 

1. What are normal coordinate substitutions?

Normal coordinate substitutions refer to a mathematical technique used in the study of systems with periodic boundary conditions. It involves transforming the coordinates of a system in order to simplify the equations of motion and make them more amenable to analysis.

2. What are periodic boundary conditions?

Periodic boundary conditions are a set of mathematical constraints applied to a system to simulate its behavior as if it were repeated infinitely in all directions. This is often used in the study of crystals and other periodic structures.

3. How do normal coordinate substitutions work with periodic boundary conditions?

Normal coordinate substitutions can be used to simplify the equations of motion for a system with periodic boundary conditions. By transforming the coordinates, the equations can be expressed in terms of normal modes, which represent the collective motion of the atoms in the system.

4. What is the purpose of using normal coordinate substitutions with periodic boundary conditions?

The purpose of using normal coordinate substitutions with periodic boundary conditions is to simplify the analysis of systems with complex periodic structures. It allows for a more efficient and accurate study of the behavior of these systems, particularly in the field of materials science and solid state physics.

5. What are some common applications of normal coordinate substitutions with periodic boundary conditions?

Normal coordinate substitutions with periodic boundary conditions are commonly used in the study of crystals, polymers, and other periodic structures. They are also used in the field of computational chemistry to model the behavior of molecules and chemical reactions in a periodic system.

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