Background required for ab initio thermodynamic calculations

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Discussion Overview

The discussion revolves around the mathematical and physics background necessary for performing ab initio calculations to determine thermodynamic properties of materials. The scope includes theoretical and computational aspects relevant to materials science.

Discussion Character

  • Exploratory, Technical explanation

Main Points Raised

  • One participant inquires about the specific mathematical and physics background needed for ab initio calculations, indicating their educational background in Mechanical Engineering and Metallurgy.
  • Another participant asks for clarification on the types of thermodynamic properties and materials being considered.
  • A third participant suggests that knowledge in Statistical Thermodynamics, quantum mechanics, and molecular dynamics is relevant for these calculations.
  • A later reply mentions that the original poster is currently reading a specific resource related to modeling materials using continuum, atomistic, and multiscale techniques.

Areas of Agreement / Disagreement

Participants have not reached a consensus on the specific background required, and multiple viewpoints regarding necessary knowledge areas are presented.

Contextual Notes

There are missing details regarding the specific thermodynamic properties and materials of interest, which may influence the required background knowledge.

Azad Sonaye
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Can someone tell me the mathematical and physics background i need to perform ab initio calculations to determine thermodynamic properties of materials. I am a Mechanical engineer with a masters in Metallurgy
 
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Azad Sonaye said:
Can someone tell me the mathematical and physics background i need to perform ab initio calculations to determine thermodynamic properties of materials. I am a Mechanical engineer with a masters in Metallurgy
What sort of thermodynamic properties? What sort of materials?
 
Statistical Thermodynamics, quantum mechanics, molecular dynamics
 
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Thanks for your replies. I'm currently reading http://www.cambridge.org/us/academic/subjects/physics/computational-science-and-modelling/modeling-materials-continuum-atomistic-and-multiscale-techniques?format=HB
 

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