Benutzer:Saiht/Entwurf/CAESAR (Software)
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CAESAR by PrimeColor Software:
Crystal And Electronic Structure AnalyseR
Purpose
[Bearbeiten | Quelltext bearbeiten]- To analyze crystal structures.
- To calculate and analyze molecular electronic structure of a molecule or a molecular fragment of a crystal using the extended Hückel method.
- To perform electronic band structure calculations for a crystalline solid using the extended Hückel method.
- To calculate and analyze Fermi surfaces of a metallic solid.
- To calculate and analyze partial and total electron density distributions of two-dimensional slabs designed to simulate atomic and molecular resolution STM and AFM images of surfaces.
Module Components of CAESAR 1.0 (CAESAR 1)
[Bearbeiten | Quelltext bearbeiten]| Module | Description |
|---|---|
| Builder | To create, edit and analyze structural details of a crystalline solid. |
| MC | To calculate MOs for molecules and perform FMO, DOS and DOP analysis. |
| MP | To visualize and analyze interactively the results obtained by MC. |
| newMI | To create input files for MC. |
| BC | To carry out electronic band structure calculations using EHTB method. |
| newBI | To create input files for BC. |
| PC | To perform property calculations, i.e., band dispersion relations, DOS, PDOS, and COOP. |
| PP | To visualize and analyze interactively the results obtained by PC. |
| newPI | To create input files for PC. |
| FC | To generate Fermi surfaces for partially filled bands of solids. |
| FP | To visualize and analyze interactively the results obtained by FC. |
| newFI | To create input files for FC. |
| DC | To calculate electron density plots for a solid or a layered structure on a cross-section plane. |
| DP | To visualize and analyze interactively the results obtained by DC. |
| newDI | To create input files for DC. |
CAESAR Version 2.0 - Purpose
[Bearbeiten | Quelltext bearbeiten]- To analyze crystal structures.
- To calculate and analyze molecular electronic structure of a molecule or a molecular fragment of a crystal using the extended Hückel method.
- To create 3D plots of molecular orbitals.
- To perform electronic band structure calculations for a crystalline solid using the extended Hückel method.
- To calculate and analyze Fermi surfaces of a metallic solid.
- To cerate 3D plots of Fermi surfaces.
- To calculate and analyze partial and total electron density distributions of two-dimensional slabs designed to simulate atomic and molecular resolution STM and AFM images of surfaces.
- To cerate 3D plots of electron density.