Free energy of solids & Einstein crystal

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SUMMARY

The discussion focuses on calculating the free energy of an SiO2 crystal structure using a 2-body Buckingham potential and the method of Frenkel and Ladd, which involves transforming the solid into an Einstein crystal. The user, Eric, seeks additional resources beyond the book "Understanding Molecular Simulation" by Frenkel & Smit to clarify aspects of the method and algorithm. Recommendations for courses and examples are requested to enhance understanding of this computational technique.

PREREQUISITES
  • Understanding of 2-body Buckingham potential
  • Familiarity with the method of Frenkel and Ladd
  • Knowledge of Einstein crystal concepts
  • Experience with molecular simulation techniques
NEXT STEPS
  • Research advanced courses on molecular simulation techniques
  • Explore detailed examples of free energy calculations in solid-state physics
  • Study the implementation of the Frenkel and Ladd method in computational software
  • Investigate other potential models for crystal structures
USEFUL FOR

Researchers, physicists, and computational chemists interested in solid-state physics and molecular simulations, particularly those working with crystal structures and free energy calculations.

aihaike
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Dear all,


I'm coding the calculation of the free energy of an SiO2 crystal structure Using a 2-body Buckingham potential. I'm attempting to use the method of Frenkel and Ladd which consist in transform your solid reversibly into an Einstein crystal.
I've read the excellent book "Understanding Molecular Simulation" of Frenkel & Smit but I need explanations from other sources since many aspect of the method/algorithm remain unclear.
So I'm asking whether one of you knows a good course on this subject.
Examples are also welcome.
Thanks in advance,


Eric.
 
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