3D Solid State Simulation Software

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Discussion Overview

The discussion centers on recommendations for 3D Solid State Simulation software suitable for studying the mechanical and electrical properties of nano-fabricated crystalline structures. The focus includes software capabilities for atom placement, bond simulation, phonon effects, and charge measurement.

Discussion Character

  • Exploratory, Technical explanation, Debate/contested

Main Points Raised

  • The original poster seeks software that allows for individual 3D placement of atoms and simulates various types of bonds, phonons, and charge measurements.
  • One participant mentions Siesta as a potential option, suggesting it meets some of the requirements.
  • Another participant recommends both Siesta and Quantum Espresso, noting that they are free and suggesting the use of Xcrysden for visualization.
  • The original poster expresses gratitude for the feedback received.

Areas of Agreement / Disagreement

Participants generally agree on the potential usefulness of Siesta and Quantum Espresso, but there is no consensus on which software is definitively the best fit for the original poster's specific needs.

Contextual Notes

Some limitations may exist regarding the specific capabilities of the recommended software, as well as the need for additional visualization tools, which have not been fully explored in the discussion.

dasil12a
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I am studying the mechanical/electrical nature that govern certain nano-fabricated crystalline structures. Can someone with experience please recommend a 3d Solid State Simulation software that will allow me perform the following:
  1. Allows individual 3D placement of atoms or array of atoms.
  2. Is capable of simulating Van der Waals, ionic, metalic and covelent bonds.
  3. Is capable of simulating Phonons and their affects due to temperature. A 3D visualization would be a plus.
  4. Is capable of measuring electric charge at specified location and over given time frame.
  5. Is capable of measuring position at a specific location and over a given time frame.
Your feedback is greatly appreciated.
 
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I have no personal experience with these kind of calculations, but I know people who were working on Siesta, which I think fulfills at lest some of your requirements.
https://departments.icmab.es/leem/siesta/
 
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Dr Claude & TeethWhitener, thanks for your feedback!
 
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