Semi-Infinite DFT Software

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SUMMARY

The discussion centers on the need for commercial software capable of implementing semi-infinite boundary conditions (BC) for surface calculations, particularly in the context of metallic adhesion modeling. Dmol3 and CRYSTAL are identified as potential tools for these applications. The Jellium potential approximation is mentioned as a relevant technique for this type of modeling. Users seeking to conduct such calculations should consider these software options for effective implementation.

PREREQUISITES
  • Understanding of semi-infinite boundary conditions in computational physics
  • Familiarity with Dmol3 software for quantum chemical calculations
  • Knowledge of CRYSTAL software for periodic systems
  • Basic grasp of Jellium potential approximation in surface modeling
NEXT STEPS
  • Research the capabilities of Dmol3 for implementing semi-infinite boundary conditions
  • Explore CRYSTAL software features relevant to surface calculations
  • Study the Jellium potential approximation and its applications in adhesion modeling
  • Investigate other commercial software options for surface calculations with semi-infinite BC
USEFUL FOR

Researchers and professionals in computational materials science, particularly those focused on surface interactions and adhesion phenomena in metallic systems.

Modey3
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Hello,

Does anybody know commercial codes in which you can implement semi-infinite boundary conditions for surface calculations. I know for modeling metallic adhesion semi-infinite BC's have been used in the past along with a Jellium potential approximation. Unfortunately, I've been searching the internet and I couldn't find any commercial software. Any suggestions? Thanks

modey3
 
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I haven't used it since I don't do that kind of calculation, but I believe Dmol3 is a commercial code suited for that kind of application.
 
Maybe try CRYSTAL
 

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