331 citations
- Centre National de la Recherche ScientifiqueFR73 papers
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7 papers · 1 filter
A Conservative Cartesian Cut Cell Method for the Solution of the Incompressible Navier-Stokes Equations on Staggered Meshes
Alejandro Quirós Rodríguez, Tomas Fullana, Vincent Le Chenadec +1
The treatment of complex geometries in Computational Fluid Dynamics applications is a challenging endeavor, which immersed boundary and cut-cell techniques can significantly simpli…
ExoMol line lists -- XLVII. Rovibronic molecular line list of the calcium monohydroxide radical (CaOH)
Alec Owens, Alexander Mitrushchenkov, Sergei N. Yurchenko +1
Any future detection of the calcium monohydroxide radical (CaOH) in stellar and exoplanetary atmospheres will rely on accurate molecular opacity data. Here, we present the first co…
Adjoint-based optimization of two-dimensional Stefan problems
Tomas Fullana, Vincent Le Chenadec, Taraneh Sayadi
A range of optimization cases of two-dimensional Stefan problems, solved using a tracking-type cost-functional, is presented. A level set method is used to capture the interface be…
A variational approach for linearly dependent moving bases in quantum dynamics: application to Gaussian functions
Loïc Joubert-Doriol
In this paper, we present a variational treatment of the linear dependence for a non-orthogonal time-dependent basis set in solving the Schrödinger equation. The method is based on…
The moving crude adiabatic alternative to the adiabatic representation in excited state dynamics
Rosa Maskri, Loïc Joubert-Doriol
The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from q…
Controlling energy conservation in quantum dynamics with independently moving basis functions: Application to Multi-Configuration Ehrenfest
Mina Asaad, Loïc Joubert-Doriol, Artur F. Izmaylov
Application of the time-dependent variational principle to a linear combination of frozen-width Gaussians describing the nuclear wavefunction provides a formalism where the total e…