This repository contains AiiDA workflows and Jupyter GUI for running scanning probe microscopy simulations.
The calculations are performed on top of a CP2K wave function optimization (ran with diagonalization) with the cp2k-spm-tools.
The external tools need to be set up on the remote computer and can be conveniently done with setup_codes interface, which also installs the corresponding AiiDA plugins.
Features include:
- Scanning tunnelling microscopy/spectroscopy (STM/STS) simulations.
- Orbital analysis - calculates the STM/STS signatures of orbitals of isolated molecules.
- Projected Density of States (PDOS) analysis - calculates the DOS projection on the adsorbed molecule together with gas-phase orbital content.
- Atomic force microscopy (AFM) simulations - calls the ProbeParticle code.
- High-resolution STM - simulates the STM/STS signatures performed with the CO tip.