MADWAVE3: a quantum time dependent wave packet code for nonadiabatic state-to-state reaction dynamics of triatomic systems

TL;DR

MADWAVE3 is a highly parallelized FORTRAN90 code for simulating quantum wave packet dynamics in triatomic systems, enabling detailed state-to-state reaction and photodissociation calculations with comprehensive user control.

Contribution

The paper introduces MADWAVE3, a new quantum wave packet code optimized for triatomic systems, with detailed formalism, modular structure, and parallelization capabilities.

Findings

Successfully models inelastic and reactive collisions.

Demonstrates efficient parallelization speedup.

Provides reproducible case study on H+DH collision.

Abstract

We present MADWAVE3, a FORTRAN90 code designed for quantum time dependent wave packet propagation in triatomic systems. This program allows the calculation of state-to-state probabilities for inelastic and reactive collisions, as well as photodissociation processes, over one or multiple coupled diabatic electronic states. The code is highly parallelized using MPI and OpenMP. The execution requires the potential energy surfaces of the different electronic states involved, as well as the transition dipole moments for photodissociation processes. The formalism underlying the code is presented in section 2, together with the modular structure of the code. This is followed by the installation procedures and a comprehensive list and explanation of the parameters that control the code, organized within their respective namelists. Finally, a case study is presented, focusing on the prototypical reactive collision H+DH(v,j) -> H2(v',j') + D. Both the potential energy surface and the input files required to reproduce the calculation are provided and are available on the repository main page. This example is used to study the parallelization speedup of the code.