MADWAVE3: A quantum time dependent wave packet code for nonadiabatic state-to-state reaction dynamics of triatomic systems
[EN]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...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2025 |
| País: | España |
| Institución: | Universidad de Salamanca (USAL) |
| Repositorio: | GREDOS. Repositorio Institucional de la Universidad de Salamanca |
| OAI Identifier: | oai:gredos.usal.es:10366/170285 |
| Acceso en línea: | http://hdl.handle.net/10366/170285 |
| Access Level: | acceso abierto |
| Palabra clave: | Quantum wave packet Reactive collisions Photodissociation State to state probabilities |
| Sumario: | [EN]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’s main page. This example is used to study the parallelization speedup of the code. |
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