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Software development

Federica Agostini (Associate Prof-HDR), Michèle Desouter-Lecomte (PR emerita), Dominik Domin (Research Engineer), Philippe Hiberty (DR emeritus), Aurélien de la Lande (Senior Researcher), David Lauvergnat (Senior Researcher), Van-Oanh Nguyen-Thi (Associate Prof -HDR), Pascal Pernot (Senior Researcher)

The TheoSim group is heavily involved in the development of theoretical and numerical methods and their software implementation. To facilitate the reproducibility of our work and to enable its widest possible dissemination, most of the source code to our software is freely available to the public.

These developments have resulted in the creation or participation in the creation of codes or libraries. The vast majority of these codes are publicly accessible on repository platforms such as github or gitlab:

  • deMon2k : A DFT code that implements recent developments in Real-Time Time-Dependent DFT. A collaboration with Karim Hasnaoui (IR-CNRS, IDRIS and Maison de la Simulation) ported the code to GPUs making it possible to exceed the limits of the program in terms of the number of treatable atoms [Martinez2024]. In this context, we benefited in 2023 from privileged access to the CINES Adastra supercomputer as part of the “Grands Challenges” campaign.
  • The group has been developing the "Valence-Bond" theory for several years, resulting in the creation of the XMVB code within the "Xiamen Atomistic Computing Suite (XACS)" consortium.
  • Several codes/utilities and libraries that are mainly applicable to quantum dynamics :
                  • ElVibRot: A quantum dynamics Fortran code with particular sparse representations of nuclear wave functions [Chen2022, Lauvergnat2023] and utilizing curvilinear coordinates (see Tnum-Tana).
                  • Tnum-Tana : Fortran code or library enabling the use and manipulation of curvilinear coordinates (selection, metric tensor, kinetic energy operator) [Lauvergnat2002, Ndong2013, Marsili2022]. Tnum allows one to obtain numerically exact kinetic energy operators by means of "automatic derivation". Tana allows to one to obtain analytical kinetic energy operators for large molecular systems. The Tnum-Tana library is coupled with locally developed codes [Afansounoudji2023], but also with other external codes MCTDH [Schröder2022] and MidasCpp [Klinting2020, Bader2023].
                  • QuantumModelLib: Fortran library of analytical (potential) models mainly used in quantum or quantum-classical dynamics (G-CTMQC). Gradients (Hessians) and non-adiabatic couplings (NAC) are calculated numerically and exactly using "automatic derivation".
                  • AD_dnSVM:  An “automatic derivation” Fortran library.
  • HEOM and TT-HEOM are a collection of quantum dynamics codes for open systems developed around the Hierarchical Equations of Motion method.
  • G-CTMQC : is a code that includes quantum-classical simulation methods developed from the exact factorization of molecular wave functions.
  • Data analysis codes and libraries :
                • ErrViewLib is an R library for validating uncertainties in predictions from physical chemistry models.
                • SK-Ana is a code for analyzing spectroscopic-kinetic data by chemometric or parametric methods.
                • FitOCT is a code for estimating corneal transparency from image analysis.
                • MC-ChemDB and ReactorUI are codes for simulating photochemical plasmas using a coupled ion-neutral model.
  • SMF (Statistical Molecular Fragmentation model) is a code for calculating the evolution of the channel probabilities for all fragmentation channels of a molecule without needing kinetic constants.