Compression of Wannier functions into Gaussian-type orbitals

Autor: Athmane, Bakhta, Eric, Cancès, Paul, Cazeaux, Shiang, Fang, Efthimios, Kaxiras

We propose a greedy algorithm for the compression of Wannier functions into Gaussian-polynomials orbitals. The so-obtained compressed Wannier functions can be stored in a very compact form, and can be used to efficiently parameterize effective tight-

Externí odkaz: http://arxiv.org/abs/1712.02996

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Autor: Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu, Weitao Yang

Publikováno v: Physical Chemistry Chemical Physics
Physical chemistry, chemical physics 24(47), 28700-28781 (2022). doi:10.1039/D2CP02827A
Physical chemistry chemical physics, 2022, Vol.24(47), pp.28700-28781 [Peer Reviewed Journal]
Teale, A M, Helgaker, T, Savin, A, Adamo, C, Aradi, B, Arbuznikov, A V, Ayers, P W, Baerends, E J, Barone, V, Calaminici, P, Cancès, E, Carter, E A, Chattaraj, P K, Chermette, H, Ciofini, I, Crawford, T D, De Proft, F, Dobson, J F, Draxl, C, Frauenheim, T, Fromager, E, Fuentealba, P, Gagliardi, L, Galli, G, Gao, J, Geerlings, P, Gidopoulos, N, Gill, P M W, Gori-Giorgi, P, Görling, A, Gould, T, Grimme, S, Gritsenko, O, Jensen, H J A, Johnson, E R, Jones, R O, Kaupp, M, Köster, A M, Kronik, L, Krylov, A I, Kvaal, S, Laestadius, A, Levy, M, Lewin, M, Liu, S, Loos, P F, Maitra, N T, Neese, F, Perdew, J P, Pernal, K, Pernot, P, Piecuch, P, Rebolini, E, Reining, L, Romaniello, P, Ruzsinszky, A, Salahub, D R, Scheffler, M, Schwerdtfeger, P, Staroverov, V N, Sun, J, Tellgren, E, Tozer, D J, Trickey, S B, Ullrich, C A, Vela, A, Vignale, G, Wesolowski, T A, Xu, X & Yang, W 2022, ' DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science ', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781 . https://doi.org/10.1039/d2cp02827a
Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::296d84e7ec2aabfb5c8e2a85f197cdb2
https://hdl.handle.net/21.11116/0000-000C-06E3-D21.11116/0000-000C-06E5-B

An Embedded Corrector Problem for Homogenization. Part I: Theory

Autor: Virginie Ehrlacher, Frédéric Legoll, Eric Cancès, Benjamin Stamm, Shuyang Xiang

Publikováno v: Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal
Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2020, 18 (3), pp.1179-1209. ⟨10.1137/18M120035X⟩
Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, Society for Industrial and Applied Mathematics, 2020, 18 (3), pp.1179-1209. ⟨10.1137/18M120035X⟩

International audience; This article is the first part of a two-fold study, the objective of which is the theoretical analysis and numerical investigation of new approximate corrector problems in the context of stochastic homogenization. We present h

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6039944c06ebc6665cc1183a0653689a
https://doi.org/10.1137/18m120035x

Prediction of the interaction strength of an urea-based probe towards ions in water by means of DFT/PCM calculations

Autor: Robert Benda, Thomas Vezin, Gaël Zucchi, Eric Cancès, Bérengère Lebental

Publikováno v: Journal of Computer-Aided Molecular Design
In press
HAL

International audience

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::3388a3b468bee71b12e4ecaadd318678
https://hal.archives-ouvertes.fr/hal-03263179/file/article_selectivity_ion_probe_BENDA_submitted.pdf

An Introduction to Discretization Error Analysis for Computational Chemists

Autor: Eric Cancès

Publikováno v: Lecture Notes in Chemistry ISBN: 9783030672614

Most electronic structure models, such as Hartree-Fock, Kohn-Sham, coupled-cluster, multi-configuration self-consistent field (MCSCF), or GW, are originally set in infinite-dimensional function spaces, and need to be discretized in order to be solved

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::55c56e33d2a302669126fdb6d9ab8bc2
https://doi.org/10.1007/978-3-030-67262-1_4