Program capabilities

• Basic non-adiabatic molecular dynamics: FSSH-CPA
• Decoherence correction via DISH
• Multi-electron basis functions
• Direct photoexcitation via light-matter interaction
• Advanced integration schemes for solving TD-SE
• Numerous pre- and post-processing utilities

What does the acronym mean?

The acronym stands for: PYthon eXtension for Ab Initio Dynamics (primarily)

PYthon for eXcited (states) Ab Inition Dynamics or, even simpler - XD (large letters in the logo) - eXcited Dynamics

What programs the PYXAID is compatible with?

Currently the main focus in on Quantum Espresso (QE), also known as PWscf. In general the program can work with any other ab initio program - that is just a matter of little more programming/scripting.

Also note that the so-called step3 is performed independently of any quantum-mechanical package - it just requires the files containing necessary input information (electronic Hamiltonian and, optionally, transition dipole moments), no matter how it was obtained.

What programming language the PYXAID is written with?

The most time-critical parts are efficiently coded in C++. For less time-consuming procedures Python is used, making the modules easy to understand, extend and use. In addition to that, the template PBS scripts are available for calculations on the clusters.