3D Solid State Simulation Software

In summary, the conversation involves a request for a recommendation for a 3d Solid State Simulation software that can simulate different types of bonds and measure electric charge and position. The suggested software options are Siesta and Quantum Espresso, both of which are free, and visualization software such as Xcrysden is also recommended.
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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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  • #2
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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Likes Paul Colby, berkeman and DrClaude
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Dr Claude & TeethWhitener, thanks for your feedback!
 
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What is 3D Solid State Simulation Software?

3D Solid State Simulation Software is a type of computer program that is used to model and simulate the behavior of solid state materials, such as semiconductors, metals, and insulators. It allows scientists to study the electronic, optical, and mechanical properties of these materials in a virtual environment.

What are the benefits of using 3D Solid State Simulation Software?

There are several benefits to using 3D Solid State Simulation Software. It allows for faster and more cost-effective research, as simulations can be run instead of costly experiments. It also provides a deeper understanding of the behavior of materials, as it allows for visualization and analysis of complex data. Additionally, it can aid in the design and optimization of new materials and devices.

What types of simulations can be performed with 3D Solid State Simulation Software?

3D Solid State Simulation Software can perform a variety of simulations, including electronic structure calculations, molecular dynamics simulations, and quantum transport simulations. These simulations can provide insight into the properties of materials at the atomic and electronic level, as well as their behavior under different conditions.

What industries use 3D Solid State Simulation Software?

3D Solid State Simulation Software is used in a wide range of industries, including semiconductor manufacturing, materials science, and electronics. It is also used in research and development for new materials and devices, as well as in the design and optimization of existing technologies.

How does 3D Solid State Simulation Software contribute to scientific advancements?

3D Solid State Simulation Software plays a crucial role in scientific advancements by providing a platform for researchers to study and understand the behavior of materials in a virtual environment. It allows for the prediction and optimization of new materials and devices, leading to advancements in technology and innovation. It also reduces the need for costly and time-consuming experiments, making research more efficient and accessible.

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