Variational structures, convergence to equilibrium and multiscale analysis for non-Markovian systems

Lead Research Organisation: University of Birmingham
Department Name: School of Mathematics

Abstract

A partial differential equation (PDE) is an equation that involves an unknown function of multiple (spatial and temporal) variables and its partial derivatives. PDEs appear in many branches of Mathematics and constitute a powerful mathematical framework for the modelling, analysis and computation/simulation of complex systems. A striking example is the Fokker-Planck equation which has been used intensively in statistical mechanics to describe the time evolution of the probability density function of the position of a particle moving under the influence of an external force, a friction and random forces. By solving a PDE and studying the qualitative and quantitative properties of its solutions, one gains important insights into the understanding and control of the underlying complex system/phenomenon.
The second law of thermodynamics, which was discovered almost 200 years ago, states that the entropy of an isolated system can never decrease over time. It has been of fundamental interest to build mathematical theories that preserve physical structures, in particular to incorporate the second law of thermodynamics to mathematical models and analysis. In 1998, Jordan, Kinderlehrer and Otto made a major breakthrough in mathematical analysis with the introduction of a theory of Wasserstein gradient flows, particularly proving that the diffusion equation is a gradient flow (steepest descent) of the (negative) Boltzmann entropy with respect to the Wasserstein metric, which was a seemingly unrelated concept coming from the theory of optimal transport. This work not only rigorously shows that entropy is the driving force of a diffusion process but also reveals explicitly the Wasserstein metric as a dissipation mechanism. Since then the theory of Wasserstein gradient flows has provided a unified framework and tools for analysing many Markovian (memoryless) systems. During the last twenty years, many evolutionary PDEs for models in biology, chemistry, mechanics, and physics have been studied via this framework, including the Fokker-Planck equation, porous medium equations, thin-film equations, nonlinear aggregation-diffusion equations, interface evolutions, as well as pattern formation and evolution. However, many real-life systems such as anomalous diffusion, plasma transport, chemotaxis movements and human travel, just to name a few, involve long-range interactions and have memory (history), thus are non-Markovian. The mathematical analysis of non-Markovian processes is often much more difficult than that of Markovian ones because describing a non-Markovian process requires an infinite set of multidimensional probability distributions and one cannot obtain the higher-dimensional distributions from lower dimensional ones as in the Markovian case. A generalisation of the theory of Wasserstein gradient flows to non-Markovian systems is challenging but desirable.

This proposal aims at developing variational theory and methods for studying a large class of nonlocal nonlinear partial differential equations describing non-Markovian systems. Important examples considered in the proposal include the fractional Fokker-Planck equation, the fractional porous medium equation and the space-time fractional diffusion equation. Firstly, we will introduce discrete approximation schemes that take into account the memory effects, constructively showing the existence and uniqueness of solutions to the PDEs. Secondly, we will generalise the celebrated hypocoercivity method introduced by C. Villani (Fields Medal in 2010) to obtain rate of convergence to the equilibrium of the PDEs. Thirdly, we will derive and exploit connections between variational structures and stochastic processes to characterise multi-scale behaviour of these systems, both deriving effective systems and obtaining a quantification of errors. The outcome of the proposal will significantly deepen our understanding of the complex systems modelled by the PDEs.

Publications

10 25 50

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Adams D (2022) Operator-splitting schemes for degenerate, non-local, conservative-dissipative systems in Discrete and Continuous Dynamical Systems

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Adams D (2022) Entropic Regularization of NonGradient Systems in SIAM Journal on Mathematical Analysis

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Chaudru De Raynal P (2023) Reducing exit-times of diffusions with repulsive interactions in ESAIM: Probability and Statistics

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Colangeli M (2023) Model reduction of Brownian oscillators: quantification of errors and long-time behavior in Journal of Physics A: Mathematical and Theoretical

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Colangeli M (2022) A reduction scheme for coupled Brownian harmonic oscillators in Journal of Physics A: Mathematical and Theoretical

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Duncan A (2023) Brownian Motion in an N-Scale Periodic Potential in Journal of Statistical Physics

 
Description We have developed structure-preserving numerical schemes for solving a wide class of non-gradient flow systems that arise from applications in statistical physics and molecular dynamics, including the kinetic Fokker Planck equations, and the generalized Langevin equation. We show the convergence of the approximated solutions to the exact solution of these equations. Our results extended the celebrated method of minimising movement schemes to non-reversible systems.

We have created a link between the GENERIC (General Equation for NonEquilibrium Reversible and Irreversible Coupling) framework and the Hypocoercivity method. The former is a systematic method widely used in physics and engineering to derive thermodynamically consistent evolution equations, while the latter is a mathematically functional analytic method to obtain an exponentially fast rate of convergence to equilibrium for non self-adjoint partial differential equations. For a wide class of systems including linear diffusion processes, we present explicit formulas to pass from one formulation to the other. We also characterise the structure of the large deviation functional of generalised-reversible processes. Our results simultaneously provide a physical interpretation for the hypocoercivity theory and a mathematical foundation for the GENERIC framework. In particular, as an application of our work, many existing results from the former can be readily translated to the later framework.
Exploitation Route Computational scientists working in statistical physics and biology may implement our proposed numerical schemes to solve partial differential equations that arise from their work. Our numerical schemes respect physical properties of the underlying systems, thus allow them to understand and explain the complex systems that they are modelling.

Mathematicians, who are working on the hypocoercivity theory, may use the connections between Hypocoercivity and GENERIC that we discovered, to obtain physical interpretation and intuition for their mathematical results. Vice versa, physicists and engineers, who are working on the GENERIC framework (e.g. to derive thermodynamically consistent models for complex systems), may use these connections to obtain a rate of convergence to equilibrium and analyse stability properties of their models.
Sectors Education

 
Description Conference participation 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Study participants or study members
Results and Impact This activity was the PI's participation at the International Congress of Mathematicians at Imperial College London, July 2022. The PI have had lot of interactions with leading experts in various fields of mathematics such as analysis, probability and numerical analysis.
Year(s) Of Engagement Activity 2022
URL https://www.hairer.org/ICM/
 
Description Departmental Research Seminar 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Study participants or study members
Results and Impact This activity was a research talk delivered by the PI at the Applied PDE Seminar, Imperial College London, January 2023. Participants included academics, postdoctoral and PhD students at the department. This sparked fruitful interactions and future collaborations.
Year(s) Of Engagement Activity 2023
URL https://www.imperial.ac.uk/events/157095/hong-duong/
 
Description Departmental Research Seminar 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Postgraduate students
Results and Impact This activity was a research talk delivered by the PI at the School of Computing, Engineering and Digital Technologies, Teesside University, June 2022. Audience included PhD students, postdocs and academics staffs from the school, who work in computer sciences, Artificial Intelligence and social and behavioural economics. This talk created lot of interactions and exchange of knowledge as well as future collaborations.
Year(s) Of Engagement Activity 2022
 
Description Departmental Research Seminar 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Study participants or study members
Results and Impact This activity was a research talk, delivered by the PDRA, at the Fluids and Materials Seminar, University of Bristol, in February 2022.
Year(s) Of Engagement Activity 2022
URL https://www.bristolmathsresearch.org/seminar/maciej-buze/
 
Description Departmental Research Seminar 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Study participants or study members
Results and Impact This activity was a research talk delivered (virtually) by the PI at the applied maths seminars, University of California Santa Cruz, November 2022. Participants included academic staffs, postdoctoral and PhD researchers at the department. This created fruitful interactions and future collaborations.
Year(s) Of Engagement Activity 2022
URL https://calendar.ucsc.edu/event/am_seminar_model_reduction_and_coarse-graining_of_complex_systems#.Z...
 
Description Departmental Research Seminar 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Study participants or study members
Results and Impact This activity was a research talk, delivered by the PDRA, at the Applied Mathematics Seminar, University of Birmingham in February 2022. The audience included academic staffs, postdoctoral and PhD students from the School of Mathematics, creating fruitful interactions between participants.
Year(s) Of Engagement Activity 2022
 
Description Reading group 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Study participants or study members
Results and Impact This activity was the reading group on Mathematics of Data Science, co-organised by the PI and the PDRA, at the University of Birmingham in Spring 2022. The reading group attracted the attendance and participation of academic staffs, postdocs and PhD students from the School of Mathematics and the School of Computer Sciences, creating a joint multidisciplinary learning environment at the university of Birmingham.
Year(s) Of Engagement Activity 2022
URL https://sites.google.com/site/duonghongmath/activities/reading-group-on-mathematics-of-data-science
 
Description Research collaboration 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Study participants or study members
Results and Impact This activity was the visit of D. Adams (University of Edinburgh) to Birmingham to research collaborating with the PI.
Year(s) Of Engagement Activity 2022
 
Description Research collaboration 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Study participants or study members
Results and Impact This activity was the research visit of the PDRA to Laboratoire de Mathématiques de Besançon (Université Bourgogne Franche-Comté);
Besançon, France, in November 2022.
Year(s) Of Engagement Activity 2022
 
Description Research collaboration 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Study participants or study members
Results and Impact This activity was the visit of Dr. Rafael Bailo (University of Oxford) to Birmingham to create new collaborations with the PI.
Year(s) Of Engagement Activity 2022
 
Description School visit 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Study participants or study members
Results and Impact This activity was a research visit of the PI to UCLA to create new collaborations with Drs H. Nguyen and P. Aceves Sanchez in December 2022.
Year(s) Of Engagement Activity 2022
 
Description School visit (Durham University) 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Study participants or study members
Results and Impact This activity was a research visit of the PI to Durham University to create new collaboration with Dr. A. Einav.
Year(s) Of Engagement Activity 2023
 
Description conference 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact This activity was a research talk delivered by the PI at the 2022 Conference on Artificial Life, University of Trento (virtually), July 2022. This was a flagship annual conference of the international society for artificial life. The participants included researchers (senior researchers as well as early career researchers, postdoctoral researchers and PhD students) and people working in industry from all over the world people working in industry. There was lot of dicussions and exhange of knowledge between participants.
Year(s) Of Engagement Activity 2022
URL https://alife.org/conference/alife-2022/
 
Description workshop 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Study participants or study members
Results and Impact This activity was a mini-symposium "Social Evolution under Uncertainty", co-organised by the PI, at 8th Mathematical Models in Ecology and Evolution (July 2022, Reading,UK). The workshop included research talks from researchers from many different universities over the world; created a lot of fruitful discussions, exchange of knowledge and future collaborations between participants.
Year(s) Of Engagement Activity 2022
URL https://research.reading.ac.uk/mmee2022/
 
Description workshop 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Study participants or study members
Results and Impact This activity was a research talk delivered by the PI at 4th International Workshop on Agent-Based Modelling of Human Behaviour (ABMHuB'22), July 2022. Participants included university (senior and young) researchers, people working in industry. The talk created a lot of discussions and interactions, and exchange of knowlege.
Year(s) Of Engagement Activity 2022
URL http://abmhub.cs.ucl.ac.uk/2022/#schedule
 
Description workshop 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Study participants or study members
Results and Impact This activity was the mini-symposium "Nonreversible processes: Analysis and Computations", co-organised by the PI, at the British Applied Mathematics Colloquium, April 2022. The workshop consisted of research talks from researchers from different universities, created lot of interesting interactions, exchange of knowlege and future collaborations between participants.
Year(s) Of Engagement Activity 2022
URL https://bamc2022.lboro.ac.uk/
 
Description workshop 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Study participants or study members
Results and Impact This activity is the mini-symposium "Nonreversible processes: theory and applications", which will be co-organised by the PI, at the 14th International Conference on Monte Carlo Methods and Applications, Paris, June 2023. Participants will consist of academic researchers as well as industrial practioners from all over the world.
Year(s) Of Engagement Activity 2023
URL https://mcm2023.sciencesconf.org/
 
Description workshop 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Study participants or study members
Results and Impact This activity was a research talk delivered by the PI (who was also a co-organiser) at the worskhop Stochastic/Patial Differential Equations, School of Mathematics, University of Birmingham, June 2022. Participants includes senior researchers, early career researchers and postgraduate students from different univeristies in the UK and abroad. The activity created a lot of discussion and future collaborations.
Year(s) Of Engagement Activity 2022
URL https://www.eventbrite.co.uk/e/lms-birmingham-workshop-on-stochasticspartial-differential-equations-...
 
Description workshop 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Study participants or study members
Results and Impact This activity was the participation of the PDRA to the conference Computational Methods in Applied Mathematics in Vienna, Austria, 29 August - 2 September 2022. The PDRA also delivered a research talk at the minisymposium "Multiscale methods for materials and molecules".
Year(s) Of Engagement Activity 2022
URL https://www.asc.tuwien.ac.at/cmam2022/?id=cmam2020
 
Description workshop 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Study participants or study members
Results and Impact This activity was the participation and delivery of a research talk by the PDRA the CECAM-HQ-EPFL, Lausanne, Switzerland, 20-24 June 2022. This was a CECAM flagship workshop.
Year(s) Of Engagement Activity 2022
URL https://www.cecam.org/workshop-details/1115
 
Description workshop 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Study participants or study members
Results and Impact This activity was the participation of the PDRA to the workshop "Polycrystals: Microstructure and Plasticity"
at the ICMS in Edinburgh, April 2022.
Year(s) Of Engagement Activity 2022
URL https://www.icms.org.uk/workshops/2022/polycrystals-microstructure-and-plasticity
 
Description workshop 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Study participants or study members
Results and Impact This activity is the workshop "Interplay of partial differnetial equations and stochastic processes", which will be organised by the PI at University of Birmingham, 23 March 2023. The workshop included research talks from researchers working in the fields of partial differential equations and stochastic processes, which will foster the interaction and collaborations between them.
Year(s) Of Engagement Activity 2023
URL https://www.birmingham.ac.uk/schools/mathematics/news-and-events/events/conferences/2023/pdes-stocha...