Practical Error Bounds for Properties in Plane-Wave Electronic Structure Calculations

Autor: Eric Cancès, Geneviève Dusson, Gaspard Kemlin, Antoine Levitt

Publikováno v: SIAM Journal on Scientific Computing
SIAM Journal on Scientific Computing, 2022, 44 (5), ⟨10.1137/21M1456224⟩

International audience; We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::83ce18f4e1301198b82cafb3867aaea8
https://doi.org/10.1137/21m1456224

Ab initio Canonical Sampling based on Variational Inference

Autor: Aloïs Castellano, François Bottin, Johann Bouchet, Antoine Levitt, Gabriel Stoltz

Publikováno v: Physical Review B
Physical Review B, 2022, 106 (16), pp.L161110. ⟨10.1103/PhysRevB.106.L161110⟩

International audience; Finite temperature calculations, based on ab initio molecular dynamics (AIMD) simulations, are a powerful tool able to predict material properties that cannot be deduced from ground state calculations. However, the high comput

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a30274f586905b7118e7dc8f42420b4
https://hal.science/hal-03826195

A robust and efficient line search for self-consistent field iterations

Autor: Michael F. Herbst, Antoine Levitt

Publikováno v: Journal of Computational Physics
Journal of Computational Physics, 2022, 459, ⟨10.1016/j.jcp.2022.111127⟩

International audience; We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This l

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::acb12cb5aac956eb7766314874756dba
https://inria.hal.science/hal-03359244

Variational Formulation for Wannier Functions with Entangled Band Structure

Autor: Lin Lin, Anil Damle, Antoine Levitt

Publikováno v: Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal
Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, Society for Industrial and Applied Mathematics, 2019, 17 (1), pp.167-191. ⟨10.1137/18M1167164⟩
Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2019, 17 (1), pp.167-191. ⟨10.1137/18M1167164⟩

Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum physics and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b0cc8d1ec093fe8841d85c2bbb4bcf1
https://doi.org/10.1137/18m1167164

A posteriori error estimation for the non-self-consistent Kohn-Sham equations

Autor: Eric Cancès, Michael F. Herbst, Antoine Levitt

Publikováno v: Faraday Discussions
Faraday Discussions, Royal Society of Chemistry, 2020, 224, pp.227-246. ⟨10.1039/D0FD00048E⟩
Faraday Discussions, 2020, 224, pp.227-246. ⟨10.1039/D0FD00048E⟩

International audience We address the problem of bounding rigorously the errors in the numerical solution of the Kohn-Sham equations due to (i) the finiteness of the basis set, (ii) the convergence thresholds in iterative procedures, (iii) the propag

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d5921dcf4b2cd2f615dda1527d6cf292
https://hal.archives-ouvertes.fr/hal-02557871