HPC Module: lmto
Synopsis
The Stuttgart TB-LMTO program is a computational tool used for calculating the electronic structure of materials, particularly crystalline solids, using the Tight-Binding Linear Muffin-Tin Orbital method.
| About This Software | |
|---|---|
| Official Site | https://www2.fkf.mpg.de/andersen/ |
| Tags | Electronic-structure |
Installed Versions
| Version | Install Date | Default? |
|---|---|---|
| 47.1d | 2024-10-02 | |
| 47c2.1d | 2024-10-02 | |
| 47u.1d | 2024-10-02 |
Description
The Stuttgart TB-LMTO (Tight-Binding Linear Muffin-Tin Orbital) program is a computational tool used in the field of solid-state physics and materials science. It is designed for calculating electronic structure properties of materials, particularly crystalline solids. The method combines aspects of the tight-binding model and the linear muffin-tin orbital method to solve the Schrödinger equation for electrons in a material.
Here’s a brief breakdown:
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Tight-Binding (TB): A simplified quantum mechanical approach used to describe the electronic structure of solids by focusing on localized atomic orbitals. It’s useful for systems with strong atomic interactions and provides an efficient way to compute electronic properties.
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Linear Muffin-Tin Orbital (LMTO): This method is based on a specific type of basis function (muffin-tin orbitals) that divides space into non-overlapping spheres (around atomic nuclei) and an interstitial region. The LMTO method is efficient for calculating the electronic band structure of solids.
This version is the L(S)DA+U implementation of the software.
Citation(s)
If you use lmto in your research, please cite:
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O. K. Andersen, "Linear Methods in Band Theory," Physical Review B, vol. 12, no. 8, 1975, pp. 3060-3083.
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O. K. Andersen, O. Jepsen, "Explicit, First-Principles Tight-Binding Theory," Physical Review Letters, vol. 53, 1984, pp. 2571-2574.
Category
| Library | Programming | Software | SysAdmin |
|---|---|---|---|