Searcharxiv⌕ Search

arXiv subjects

Etienne Polack

Publications and source records attributed to Etienne Polack.

2 recordsLinked to original sources

ConvexAD: differentiable phase retrieval with geometric regularization for high-strain, low-signal Bragg coherent diffraction imaging

Bragg Coherent Diffraction Imaging (BCDI) relies on phase retrieval (PR), a non-convex, ill-posed inverse problem whose conditioning is degraded by factors like noise, partial coherence, and strain or crystallographic defects in the imaged nanocrystal. Conventional approaches, including alternating projections and deep learning methods, represent the object on a dense voxel grid, which is prone to amplitude-phase mixing and becomes increasingly ill-posed under these factors, often preventing reliable three-dimensional mapping of the particle's shape and strain. Here we present ConvexAD, a gradient descent PR model that parametrizes the object shape as a convex polyhedron, built by the intersection of half-spaces and enforces flat amplitude within it by construction. This geometric regularization eliminates amplitude-phase mixing and reduces the number of trainable parameters, hence facilitating the convergence of the PR. Implemented in JAX for native GPU acceleration and forward-model flexibility, ConvexAD is validated on simulated and experimental BCDI data, where it outperforms conventional and deep learning assisted PR at high strain, low signal, and reduced coherence, extending the conditions under which quantitative BCDI reconstruction is achievable.

cond-mat.mes-hall↗

Grassmann extrapolation of density matrices for Born-Oppenheimer molecular dynamics

Born-Oppenheimer Molecular Dynamics (BOMD) is a powerful but expensive technique. The main bottleneck in a density functional theory bomd calculation is the solution to the Kohn-Sham (KS) equations, that requires an iterative procedure that starts from a guess for the density matrix. Converged densities from previous points in the trajectory can be used to extrapolate a new guess, however, the non-linear constraint that an idempotent density needs to satisfy make the direct use of standard linear extrapolation techniques not possible. In this contribution, we introduce a locally bijective map between the manifold where the density is defined and its tangent space, so that linear extrapolation can be performed in a vector space while, at the same time, retaining the correct physical properties of the extrapolated density using molecular descriptors. We apply the method to real-life, multiscale polarizable QM/MM.

physics.chem-ph↗