--- _id: '12911' abstract: - lang: eng text: 'This paper establishes new connections between many-body quantum systems, One-body Reduced Density Matrices Functional Theory (1RDMFT) and Optimal Transport (OT), by interpreting the problem of computing the ground-state energy of a finite-dimensional composite quantum system at positive temperature as a non-commutative entropy regularized Optimal Transport problem. We develop a new approach to fully characterize the dual-primal solutions in such non-commutative setting. The mathematical formalism is particularly relevant in quantum chemistry: numerical realizations of the many-electron ground-state energy can be computed via a non-commutative version of Sinkhorn algorithm. Our approach allows to prove convergence and robustness of this algorithm, which, to our best knowledge, were unknown even in the two marginal case. Our methods are based on a priori estimates in the dual problem, which we believe to be of independent interest. Finally, the above results are extended in 1RDMFT setting, where bosonic or fermionic symmetry conditions are enforced on the problem.' acknowledgement: "This work started when A.G. was visiting the Erwin Schrödinger Institute and then continued when D.F. and L.P visited the Theoretical Chemistry Department of the Vrije Universiteit Amsterdam. The authors thank the hospitality of both places and, especially, P. Gori-Giorgi and K. Giesbertz for fruitful discussions and literature suggestions in the early state of the project. The authors also thank J. Maas and R. Seiringer for their feedback and useful comments to a first draft of the article. Finally, we acknowledge the high quality review done by the anonymous referee of our paper, who we would like to thank for the excellent work and constructive feedback.\r\nD.F acknowledges support by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreements No 716117 and No 694227). A.G. acknowledges funding by the HORIZON EUROPE European Research Council under H2020/MSCA-IF “OTmeetsDFT” [grant ID: 795942] as well as partial support of his research by the Canada Research Chairs Program (ID 2021-00234) and Natural Sciences and Engineering Research Council of Canada, RGPIN-2022-05207. L.P. acknowledges support by the Austrian Science Fund (FWF), grants No W1245 and No F65, and by the Deutsche Forschungsgemeinschaft (DFG) - Project number 390685813." article_number: '109963' article_processing_charge: No article_type: original arxiv: 1 author: - first_name: Dario full_name: Feliciangeli, Dario id: 41A639AA-F248-11E8-B48F-1D18A9856A87 last_name: Feliciangeli orcid: 0000-0003-0754-8530 - first_name: Augusto full_name: Gerolin, Augusto last_name: Gerolin - first_name: Lorenzo full_name: Portinale, Lorenzo id: 30AD2CBC-F248-11E8-B48F-1D18A9856A87 last_name: Portinale citation: ama: Feliciangeli D, Gerolin A, Portinale L. A non-commutative entropic optimal transport approach to quantum composite systems at positive temperature. Journal of Functional Analysis. 2023;285(4). doi:10.1016/j.jfa.2023.109963 apa: Feliciangeli, D., Gerolin, A., & Portinale, L. (2023). A non-commutative entropic optimal transport approach to quantum composite systems at positive temperature. Journal of Functional Analysis. Elsevier. https://doi.org/10.1016/j.jfa.2023.109963 chicago: Feliciangeli, Dario, Augusto Gerolin, and Lorenzo Portinale. “A Non-Commutative Entropic Optimal Transport Approach to Quantum Composite Systems at Positive Temperature.” Journal of Functional Analysis. Elsevier, 2023. https://doi.org/10.1016/j.jfa.2023.109963. ieee: D. Feliciangeli, A. Gerolin, and L. Portinale, “A non-commutative entropic optimal transport approach to quantum composite systems at positive temperature,” Journal of Functional Analysis, vol. 285, no. 4. Elsevier, 2023. ista: Feliciangeli D, Gerolin A, Portinale L. 2023. A non-commutative entropic optimal transport approach to quantum composite systems at positive temperature. Journal of Functional Analysis. 285(4), 109963. mla: Feliciangeli, Dario, et al. “A Non-Commutative Entropic Optimal Transport Approach to Quantum Composite Systems at Positive Temperature.” Journal of Functional Analysis, vol. 285, no. 4, 109963, Elsevier, 2023, doi:10.1016/j.jfa.2023.109963. short: D. Feliciangeli, A. Gerolin, L. Portinale, Journal of Functional Analysis 285 (2023). date_created: 2023-05-07T22:01:02Z date_published: 2023-08-15T00:00:00Z date_updated: 2023-11-14T13:21:01Z day: '15' department: - _id: RoSe - _id: JaMa doi: 10.1016/j.jfa.2023.109963 ec_funded: 1 external_id: arxiv: - '2106.11217' isi: - '000990804300001' intvolume: ' 285' isi: 1 issue: '4' language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.48550/arXiv.2106.11217 month: '08' oa: 1 oa_version: Preprint project: - _id: 256E75B8-B435-11E9-9278-68D0E5697425 call_identifier: H2020 grant_number: '716117' name: Optimal Transport and Stochastic Dynamics - _id: 25C6DC12-B435-11E9-9278-68D0E5697425 call_identifier: H2020 grant_number: '694227' name: Analysis of quantum many-body systems - _id: 260482E2-B435-11E9-9278-68D0E5697425 call_identifier: FWF grant_number: ' F06504' name: Taming Complexity in Partial Di erential Systems publication: Journal of Functional Analysis publication_identifier: eissn: - 1096-0783 issn: - 0022-1236 publication_status: published publisher: Elsevier quality_controlled: '1' related_material: record: - id: '9792' relation: earlier_version status: public scopus_import: '1' status: public title: A non-commutative entropic optimal transport approach to quantum composite systems at positive temperature type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 285 year: '2023' ... --- _id: '8758' abstract: - lang: eng text: We consider various modeling levels for spatially homogeneous chemical reaction systems, namely the chemical master equation, the chemical Langevin dynamics, and the reaction-rate equation. Throughout we restrict our study to the case where the microscopic system satisfies the detailed-balance condition. The latter allows us to enrich the systems with a gradient structure, i.e. the evolution is given by a gradient-flow equation. We present the arising links between the associated gradient structures that are driven by the relative entropy of the detailed-balance steady state. The limit of large volumes is studied in the sense of evolutionary Γ-convergence of gradient flows. Moreover, we use the gradient structures to derive hybrid models for coupling different modeling levels. acknowledgement: The research of A.M. was partially supported by the Deutsche Forschungsgemeinschaft (DFG) via the Collaborative Research Center SFB 1114 Scaling Cascades in Complex Systems (Project No. 235221301), through the Subproject C05 Effective models for materials and interfaces with multiple scales. J.M. gratefully acknowledges support by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 716117), and by the Austrian Science Fund (FWF), Project SFB F65. The authors thank Christof Schütte, Robert I. A. Patterson, and Stefanie Winkelmann for helpful and stimulating discussions. Open access funding provided by Austrian Science Fund (FWF). article_processing_charge: No article_type: original arxiv: 1 author: - first_name: Jan full_name: Maas, Jan id: 4C5696CE-F248-11E8-B48F-1D18A9856A87 last_name: Maas orcid: 0000-0002-0845-1338 - first_name: Alexander full_name: Mielke, Alexander last_name: Mielke citation: ama: Maas J, Mielke A. Modeling of chemical reaction systems with detailed balance using gradient structures. Journal of Statistical Physics. 2020;181(6):2257-2303. doi:10.1007/s10955-020-02663-4 apa: Maas, J., & Mielke, A. (2020). Modeling of chemical reaction systems with detailed balance using gradient structures. Journal of Statistical Physics. Springer Nature. https://doi.org/10.1007/s10955-020-02663-4 chicago: Maas, Jan, and Alexander Mielke. “Modeling of Chemical Reaction Systems with Detailed Balance Using Gradient Structures.” Journal of Statistical Physics. Springer Nature, 2020. https://doi.org/10.1007/s10955-020-02663-4. ieee: J. Maas and A. Mielke, “Modeling of chemical reaction systems with detailed balance using gradient structures,” Journal of Statistical Physics, vol. 181, no. 6. Springer Nature, pp. 2257–2303, 2020. ista: Maas J, Mielke A. 2020. Modeling of chemical reaction systems with detailed balance using gradient structures. Journal of Statistical Physics. 181(6), 2257–2303. mla: Maas, Jan, and Alexander Mielke. “Modeling of Chemical Reaction Systems with Detailed Balance Using Gradient Structures.” Journal of Statistical Physics, vol. 181, no. 6, Springer Nature, 2020, pp. 2257–303, doi:10.1007/s10955-020-02663-4. short: J. Maas, A. Mielke, Journal of Statistical Physics 181 (2020) 2257–2303. date_created: 2020-11-15T23:01:18Z date_published: 2020-12-01T00:00:00Z date_updated: 2023-08-22T13:24:27Z day: '01' ddc: - '510' department: - _id: JaMa doi: 10.1007/s10955-020-02663-4 ec_funded: 1 external_id: arxiv: - '2004.02831' isi: - '000587107200002' file: - access_level: open_access checksum: bc2b63a90197b97cbc73eccada4639f5 content_type: application/pdf creator: dernst date_created: 2021-02-04T10:29:11Z date_updated: 2021-02-04T10:29:11Z file_id: '9087' file_name: 2020_JourStatPhysics_Maas.pdf file_size: 753596 relation: main_file success: 1 file_date_updated: 2021-02-04T10:29:11Z has_accepted_license: '1' intvolume: ' 181' isi: 1 issue: '6' language: - iso: eng month: '12' oa: 1 oa_version: Published Version page: 2257-2303 project: - _id: 256E75B8-B435-11E9-9278-68D0E5697425 call_identifier: H2020 grant_number: '716117' name: Optimal Transport and Stochastic Dynamics - _id: 260482E2-B435-11E9-9278-68D0E5697425 call_identifier: FWF grant_number: ' F06504' name: Taming Complexity in Partial Di erential Systems publication: Journal of Statistical Physics publication_identifier: eissn: - '15729613' issn: - '00224715' publication_status: published publisher: Springer Nature quality_controlled: '1' scopus_import: '1' status: public title: Modeling of chemical reaction systems with detailed balance using gradient structures tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 4359f0d1-fa6c-11eb-b949-802e58b17ae8 volume: 181 year: '2020' ... --- _id: '7573' abstract: - lang: eng text: This paper deals with dynamical optimal transport metrics defined by spatial discretisation of the Benamou–Benamou formula for the Kantorovich metric . Such metrics appear naturally in discretisations of -gradient flow formulations for dissipative PDE. However, it has recently been shown that these metrics do not in general converge to , unless strong geometric constraints are imposed on the discrete mesh. In this paper we prove that, in a 1-dimensional periodic setting, discrete transport metrics converge to a limiting transport metric with a non-trivial effective mobility. This mobility depends sensitively on the geometry of the mesh and on the non-local mobility at the discrete level. Our result quantifies to what extent discrete transport can make use of microstructure in the mesh to reduce the cost of transport. acknowledgement: J.M. gratefully acknowledges support by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No 716117). J.M. and L.P. also acknowledge support from the Austrian Science Fund (FWF), grants No F65 and W1245. E.K. gratefully acknowledges support by the German Research Foundation through the Hausdorff Center for Mathematics and the Collaborative Research Center 1060. P.G. is partially funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) – 350398276. article_processing_charge: No article_type: original arxiv: 1 author: - first_name: Peter full_name: Gladbach, Peter last_name: Gladbach - first_name: Eva full_name: Kopfer, Eva last_name: Kopfer - first_name: Jan full_name: Maas, Jan id: 4C5696CE-F248-11E8-B48F-1D18A9856A87 last_name: Maas orcid: 0000-0002-0845-1338 - first_name: Lorenzo full_name: Portinale, Lorenzo id: 30AD2CBC-F248-11E8-B48F-1D18A9856A87 last_name: Portinale citation: ama: Gladbach P, Kopfer E, Maas J, Portinale L. Homogenisation of one-dimensional discrete optimal transport. Journal de Mathematiques Pures et Appliquees. 2020;139(7):204-234. doi:10.1016/j.matpur.2020.02.008 apa: Gladbach, P., Kopfer, E., Maas, J., & Portinale, L. (2020). Homogenisation of one-dimensional discrete optimal transport. Journal de Mathematiques Pures et Appliquees. Elsevier. https://doi.org/10.1016/j.matpur.2020.02.008 chicago: Gladbach, Peter, Eva Kopfer, Jan Maas, and Lorenzo Portinale. “Homogenisation of One-Dimensional Discrete Optimal Transport.” Journal de Mathematiques Pures et Appliquees. Elsevier, 2020. https://doi.org/10.1016/j.matpur.2020.02.008. ieee: P. Gladbach, E. Kopfer, J. Maas, and L. Portinale, “Homogenisation of one-dimensional discrete optimal transport,” Journal de Mathematiques Pures et Appliquees, vol. 139, no. 7. Elsevier, pp. 204–234, 2020. ista: Gladbach P, Kopfer E, Maas J, Portinale L. 2020. Homogenisation of one-dimensional discrete optimal transport. Journal de Mathematiques Pures et Appliquees. 139(7), 204–234. mla: Gladbach, Peter, et al. “Homogenisation of One-Dimensional Discrete Optimal Transport.” Journal de Mathematiques Pures et Appliquees, vol. 139, no. 7, Elsevier, 2020, pp. 204–34, doi:10.1016/j.matpur.2020.02.008. short: P. Gladbach, E. Kopfer, J. Maas, L. Portinale, Journal de Mathematiques Pures et Appliquees 139 (2020) 204–234. date_created: 2020-03-08T23:00:47Z date_published: 2020-07-01T00:00:00Z date_updated: 2023-09-07T13:31:05Z day: '01' department: - _id: JaMa doi: 10.1016/j.matpur.2020.02.008 ec_funded: 1 external_id: arxiv: - '1905.05757' isi: - '000539439400008' intvolume: ' 139' isi: 1 issue: '7' language: - iso: eng main_file_link: - open_access: '1' url: https://arxiv.org/abs/1905.05757 month: '07' oa: 1 oa_version: Preprint page: 204-234 project: - _id: 256E75B8-B435-11E9-9278-68D0E5697425 call_identifier: H2020 grant_number: '716117' name: Optimal Transport and Stochastic Dynamics - _id: 260482E2-B435-11E9-9278-68D0E5697425 call_identifier: FWF grant_number: ' F06504' name: Taming Complexity in Partial Di erential Systems - _id: 260788DE-B435-11E9-9278-68D0E5697425 call_identifier: FWF name: Dissipation and Dispersion in Nonlinear Partial Differential Equations publication: Journal de Mathematiques Pures et Appliquees publication_identifier: issn: - '00217824' publication_status: published publisher: Elsevier quality_controlled: '1' related_material: record: - id: '10030' relation: dissertation_contains status: public scopus_import: '1' status: public title: Homogenisation of one-dimensional discrete optimal transport type: journal_article user_id: 4359f0d1-fa6c-11eb-b949-802e58b17ae8 volume: 139 year: '2020' ... --- _id: '6358' abstract: - lang: eng text: We study dynamical optimal transport metrics between density matricesassociated to symmetric Dirichlet forms on finite-dimensional C∗-algebras. Our settingcovers arbitrary skew-derivations and it provides a unified framework that simultaneously generalizes recently constructed transport metrics for Markov chains, Lindblad equations, and the Fermi Ornstein–Uhlenbeck semigroup. We develop a non-nommutative differential calculus that allows us to obtain non-commutative Ricci curvature bounds, logarithmic Sobolev inequalities, transport-entropy inequalities, andspectral gap estimates. article_processing_charge: Yes (via OA deal) article_type: original arxiv: 1 author: - first_name: Eric A. full_name: Carlen, Eric A. last_name: Carlen - first_name: Jan full_name: Maas, Jan id: 4C5696CE-F248-11E8-B48F-1D18A9856A87 last_name: Maas orcid: 0000-0002-0845-1338 citation: ama: Carlen EA, Maas J. Non-commutative calculus, optimal transport and functional inequalities  in dissipative quantum systems. Journal of Statistical Physics. 2020;178(2):319-378. doi:10.1007/s10955-019-02434-w apa: Carlen, E. A., & Maas, J. (2020). Non-commutative calculus, optimal transport and functional inequalities  in dissipative quantum systems. Journal of Statistical Physics. Springer Nature. https://doi.org/10.1007/s10955-019-02434-w chicago: Carlen, Eric A., and Jan Maas. “Non-Commutative Calculus, Optimal Transport and Functional Inequalities  in Dissipative Quantum Systems.” Journal of Statistical Physics. Springer Nature, 2020. https://doi.org/10.1007/s10955-019-02434-w. ieee: E. A. Carlen and J. Maas, “Non-commutative calculus, optimal transport and functional inequalities  in dissipative quantum systems,” Journal of Statistical Physics, vol. 178, no. 2. Springer Nature, pp. 319–378, 2020. ista: Carlen EA, Maas J. 2020. Non-commutative calculus, optimal transport and functional inequalities  in dissipative quantum systems. Journal of Statistical Physics. 178(2), 319–378. mla: Carlen, Eric A., and Jan Maas. “Non-Commutative Calculus, Optimal Transport and Functional Inequalities  in Dissipative Quantum Systems.” Journal of Statistical Physics, vol. 178, no. 2, Springer Nature, 2020, pp. 319–78, doi:10.1007/s10955-019-02434-w. short: E.A. Carlen, J. Maas, Journal of Statistical Physics 178 (2020) 319–378. date_created: 2019-04-30T07:34:18Z date_published: 2020-01-01T00:00:00Z date_updated: 2023-08-17T13:49:40Z day: '01' ddc: - '500' department: - _id: JaMa doi: 10.1007/s10955-019-02434-w ec_funded: 1 external_id: arxiv: - '1811.04572' isi: - '000498933300001' file: - access_level: open_access checksum: 7b04befbdc0d4982c0ee945d25d19872 content_type: application/pdf creator: dernst date_created: 2019-12-23T12:03:09Z date_updated: 2020-07-14T12:47:28Z file_id: '7209' file_name: 2019_JourStatistPhysics_Carlen.pdf file_size: 905538 relation: main_file file_date_updated: 2020-07-14T12:47:28Z has_accepted_license: '1' intvolume: ' 178' isi: 1 issue: '2' language: - iso: eng month: '01' oa: 1 oa_version: Published Version page: 319-378 project: - _id: B67AFEDC-15C9-11EA-A837-991A96BB2854 name: IST Austria Open Access Fund - _id: 256E75B8-B435-11E9-9278-68D0E5697425 call_identifier: H2020 grant_number: '716117' name: Optimal Transport and Stochastic Dynamics - _id: 260482E2-B435-11E9-9278-68D0E5697425 call_identifier: FWF grant_number: ' F06504' name: Taming Complexity in Partial Di erential Systems publication: Journal of Statistical Physics publication_identifier: eissn: - '15729613' issn: - '00224715' publication_status: published publisher: Springer Nature quality_controlled: '1' related_material: link: - relation: erratum url: https://doi.org/10.1007/s10955-020-02671-4 scopus_import: '1' status: public title: Non-commutative calculus, optimal transport and functional inequalities in dissipative quantum systems tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 4359f0d1-fa6c-11eb-b949-802e58b17ae8 volume: 178 year: '2020' ... --- _id: '73' abstract: - lang: eng text: We consider the space of probability measures on a discrete set X, endowed with a dynamical optimal transport metric. Given two probability measures supported in a subset Y⊆X, it is natural to ask whether they can be connected by a constant speed geodesic with support in Y at all times. Our main result answers this question affirmatively, under a suitable geometric condition on Y introduced in this paper. The proof relies on an extension result for subsolutions to discrete Hamilton-Jacobi equations, which is of independent interest. article_number: '19' article_processing_charge: Yes (via OA deal) article_type: original arxiv: 1 author: - first_name: Matthias full_name: Erbar, Matthias last_name: Erbar - first_name: Jan full_name: Maas, Jan id: 4C5696CE-F248-11E8-B48F-1D18A9856A87 last_name: Maas orcid: 0000-0002-0845-1338 - first_name: Melchior full_name: Wirth, Melchior last_name: Wirth citation: ama: Erbar M, Maas J, Wirth M. On the geometry of geodesics in discrete optimal transport. Calculus of Variations and Partial Differential Equations. 2019;58(1). doi:10.1007/s00526-018-1456-1 apa: Erbar, M., Maas, J., & Wirth, M. (2019). On the geometry of geodesics in discrete optimal transport. Calculus of Variations and Partial Differential Equations. Springer. https://doi.org/10.1007/s00526-018-1456-1 chicago: Erbar, Matthias, Jan Maas, and Melchior Wirth. “On the Geometry of Geodesics in Discrete Optimal Transport.” Calculus of Variations and Partial Differential Equations. Springer, 2019. https://doi.org/10.1007/s00526-018-1456-1. ieee: M. Erbar, J. Maas, and M. Wirth, “On the geometry of geodesics in discrete optimal transport,” Calculus of Variations and Partial Differential Equations, vol. 58, no. 1. Springer, 2019. ista: Erbar M, Maas J, Wirth M. 2019. On the geometry of geodesics in discrete optimal transport. Calculus of Variations and Partial Differential Equations. 58(1), 19. mla: Erbar, Matthias, et al. “On the Geometry of Geodesics in Discrete Optimal Transport.” Calculus of Variations and Partial Differential Equations, vol. 58, no. 1, 19, Springer, 2019, doi:10.1007/s00526-018-1456-1. short: M. Erbar, J. Maas, M. Wirth, Calculus of Variations and Partial Differential Equations 58 (2019). date_created: 2018-12-11T11:44:29Z date_published: 2019-02-01T00:00:00Z date_updated: 2023-09-13T09:12:35Z day: '01' ddc: - '510' department: - _id: JaMa doi: 10.1007/s00526-018-1456-1 ec_funded: 1 external_id: arxiv: - '1805.06040' isi: - '000452849400001' file: - access_level: open_access checksum: ba05ac2d69de4c58d2cd338b63512798 content_type: application/pdf creator: dernst date_created: 2019-01-28T15:37:11Z date_updated: 2020-07-14T12:47:55Z file_id: '5895' file_name: 2018_Calculus_Erbar.pdf file_size: 645565 relation: main_file file_date_updated: 2020-07-14T12:47:55Z has_accepted_license: '1' intvolume: ' 58' isi: 1 issue: '1' language: - iso: eng month: '02' oa: 1 oa_version: Published Version project: - _id: 256E75B8-B435-11E9-9278-68D0E5697425 call_identifier: H2020 grant_number: '716117' name: Optimal Transport and Stochastic Dynamics - _id: 260482E2-B435-11E9-9278-68D0E5697425 call_identifier: FWF grant_number: ' F06504' name: Taming Complexity in Partial Di erential Systems - _id: B67AFEDC-15C9-11EA-A837-991A96BB2854 name: IST Austria Open Access Fund publication: Calculus of Variations and Partial Differential Equations publication_identifier: issn: - '09442669' publication_status: published publisher: Springer quality_controlled: '1' scopus_import: '1' status: public title: On the geometry of geodesics in discrete optimal transport tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: c635000d-4b10-11ee-a964-aac5a93f6ac1 volume: 58 year: '2019' ...