probe_particle_stm
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probe_particle_stm [2018/10/24 12:22] krejcio [Literature] |
probe_particle_stm [2018/10/24 13:19] krejcio [Examples and Tests] |
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| The PP-STM code calculates an STM or dI/dV signal based on the input from various Linear Combination of Atomic Orbitals (LCAO)-DFT codes. These inputs are eigen-energies of eigen-states (molecular orbitals) and LCAO coefficients (for each state and atomic orbital of sample). Sample can be approximated by freestanding molecule, or by full system - molecule/substrate. | The PP-STM code calculates an STM or dI/dV signal based on the input from various Linear Combination of Atomic Orbitals (LCAO)-DFT codes. These inputs are eigen-energies of eigen-states (molecular orbitals) and LCAO coefficients (for each state and atomic orbital of sample). Sample can be approximated by freestanding molecule, or by full system - molecule/substrate. | ||
| - | Nowadays these LCAO DFT codes can be used for the creation of necessary PP-STM inputs: //Fireball// [[http://sites.google.com/site/fireballofficialsite/]], //FHI-AIMS// [[http://aimsclub.fhi-berlin.mpg.de]] and //GPAW// in the LCAO mode [[http://wiki.fysik.dtu.dk/gpaw/documentation/lcao/lcao.html]] | + | Nowadays these LCAO DFT codes can be used for the creation of necessary PP-STM inputs: //Fireball// [[http://sites.google.com/site/fireballofficialsite/]], //FHI-AIMS// [[http://aimsclub.fhi-berlin.mpg.de]], //CP2K// [[https://www.cp2k.org/]] and //GPAW// in the LCAO mode [[http://wiki.fysik.dtu.dk/gpaw/documentation/lcao/lcao.html]] |
| Detailed description of the PP-STM code principle is shown in PRB 95, 045407 (2017) - see the literature. | Detailed description of the PP-STM code principle is shown in PRB 95, 045407 (2017) - see the literature. | ||
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| - Example of PPSTM simulations with flexible CO tip: [[4N-coronene]] | - Example of PPSTM simulations with flexible CO tip: [[4N-coronene]] | ||
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| + | - Example of PP-IETS simulation with flexible CO tip: [[FePc_Au]] | ||
probe_particle_stm.txt ยท Last modified: 2021/11/16 20:59 by krejcio
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