probe_particle_stm
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probe_particle_stm [2017/05/05 17:59] krejcio |
probe_particle_stm [2021/11/16 20:59] (current) krejcio |
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| + | ===== !!! Outdated !!! ===== | ||
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| + | The repository changed to [[https://github.com/Probe-Particle/PPSTM]] and all the documentation is copied and updated in its new Wiki [[https://github.com/Probe-Particle/PPSTM/wiki]]. | ||
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| + | What is here is the left-over of the original documentation. | ||
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| ===== Introduction ===== | ===== Introduction ===== | ||
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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]] | ||
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| Ondrej Krejčí, Prokop Hapala, Martin Ondráček, and Pavel Jelínek, Principles and simulations of high-resolution STM imaging with a flexible tip apex, Phys. Rev. B 95, 045407 (2017); http://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.045407 | Ondrej Krejčí, Prokop Hapala, Martin Ondráček, and Pavel Jelínek, Principles and simulations of high-resolution STM imaging with a flexible tip apex, Phys. Rev. B 95, 045407 (2017); http://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.045407 | ||
| + | __For d-orbitals and IETS calculations:__ | ||
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| + | Bruno de la Torre, Martin Švec, Giuseppe Foti, Ondřej Krejčí, Prokop Hapala, Aran Garcia-Lekue, Thomas Frederiksen, Radek Zbořil, Andres Arnau, Héctor Vázquez, and Pavel Jelínek, Submolecular Resolution by Variation of the Inelastic Electron Tunneling Spectroscopy Amplitude and its Relation to the AFM/STM Signal, Phys. Rev. Lett. 119, 166001 (2017); http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.119.166001 | ||
probe_particle_stm.1493999991.txt.gz · Last modified: 2017/05/05 17:59 (external edit)
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