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<div style="padding:1.1em 0.5em; font-size:150%; color: black;"> '''5th edition of the Mini-school on mathematics for theoretical chemistry and physics'''
+
<div style="padding:1.1em 0.5em; font-size:150%; color: black;"> '''6th edition of the Mini-school on mathematics for theoretical chemistry and physics'''
−
(organized by [[Accueil|GDR NBODY]] with support from [https://www.inc.cnrs.fr CNRS INC], [https://www.lct.jussieu.fr/ LCT], [https://www.ljll.math.upmc.fr/ LJLL], and [https://erc-emc2.eu/ ERC EMC2])
+
(organized by [[Accueil|GDR NBODY]] with support from [https://www.inc.cnrs.fr CNRS Chimie], [https://ip2ct.cnrs.fr/ IP2CT], [https://www.lct.jussieu.fr/ LCT], [https://www.ljll.math.upmc.fr/ LJLL], and [https://erc-emc2.eu/ ERC EMC2])
 
</div>
 
</div>
 
</center>
 
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<center>
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In the same spirit than the [http://gdrcorelec.ups-tlse.fr/index.php?title=MINI-SCHOOL_2017 1st edition],  [http://gdrcorelec.ups-tlse.fr/index.php?title=MINI-SCHOOL_2018 2nd edition], [https://wiki.lct.jussieu.fr/gdrnbody/index.php/MINI-SCHOOL_2019 3rd edition], and [https://wiki.lct.jussieu.fr/gdrnbody/index.php/MINI-SCHOOL_2022 4th edition].
+
In the same spirit than the [http://gdrcorelec.ups-tlse.fr/index.php?title=MINI-SCHOOL_2017 1st edition],  [http://gdrcorelec.ups-tlse.fr/index.php?title=MINI-SCHOOL_2018 2nd edition], [https://wiki.lct.jussieu.fr/gdrnbody/index.php/MINI-SCHOOL_2019 3rd edition], [https://wiki.lct.jussieu.fr/gdrnbody/index.php/MINI-SCHOOL_2022 4th edition], and [https://wiki.lct.jussieu.fr/gdrnbody/index.php/MINI-SCHOOL_2023 5th edition].
 
</center>
 
</center>
  
  
−
* '''Date:'''  5-7 June 2023
+
* '''Dates:'''  28-31 May 2024
  
 
* '''Location:''' Sorbonne Université, Pierre et Marie Curie (or Jussieu) campus, 4 place Jussieu, 75005, Paris. Laboratoire Jacques-Louis Lions, tower/corridor 15-16, 3rd floor, room 309.
 
* '''Location:''' Sorbonne Université, Pierre et Marie Curie (or Jussieu) campus, 4 place Jussieu, 75005, Paris. Laboratoire Jacques-Louis Lions, tower/corridor 15-16, 3rd floor, room 309.
  
−
* '''Lecturers: ''' [https://www.imo.universite-paris-saclay.fr/~antoine.levitt/ Antoine Levitt] and [https://msdupuy.github.io/ Mi-Song Dupuy]
+
* '''Lecturers: ''' [http://cermics.enpc.fr/~cances/ Eric Cancès], [https://fabianfaulstich.com/index.html Fabian Faulstich], [https://prometheus-1757.github.io/ Muhammad Hassan], [https://www.imo.universite-paris-saclay.fr/~antoine.levitt/ Antoine Levitt],
  
−
* '''Organizers:''' [http://cermics.enpc.fr/~cances/ Eric Cancès], [http://quantique.u-strasbg.fr/doku.php?id=en:pageperso:ef:welcome Emmanuel Fromager], Emmanuel Giner, [http://www.irsamc.ups-tlse.fr/loos/index.html Pierre-François Loos], [http://www.lct.jussieu.fr/pagesperso/toulouse/ Julien Toulouse]. [mailto:minischool@lct.jussieu.fr  email contact]
+
* '''Organizers:''' [http://cermics.enpc.fr/~cances/ Eric Cancès], [https://msdupuy.github.io/ Mi-Song Dupuy], [https://quantique.u-strasbg.fr/doku.php?id=en:pageperso:ef:welcome Emmanuel Fromager], [https://pfloos.github.io/WEB_LOOS/ Pierre-François Loos], [http://www.lct.jussieu.fr/pagesperso/toulouse/ Julien Toulouse]. [mailto:minischool@lct.jussieu.fr  email contact]
  
−
* '''[[MINI-SCHOOL 2023 List of registered participants|List of registered participants]]'''
+
* '''[[MINI-SCHOOL 2024 List of registered participants|List of registered participants]]'''
  
  
 
==Presentation==   
 
==Presentation==   
  
−
* The lectures delivered are intended to be of interest to any person working in the field of theoretical chemistry and physics and willing to discover or deepen some mathematical aspects of the field. Master and PhD students, post-docs and any academic are welcome!
+
The lectures delivered are intended to be of interest to any person working in the field of theoretical chemistry and physics and willing to discover or deepen some mathematical aspects of the field. Master and PhD students, post-docs and any academic are welcome!
  
−
* To provide a detailed presentation of subjects, we have chosen to give a good amount of time to each lecturer. The mini-school will thus involve only two lecturers over a three-day period.
 
  
 
==Program==
 
==Program==
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Two courses will be proposed:
 
Two courses will be proposed:
  
−
* 1) '''Advanced and numerical linear algebra''' (8.5 hours) by '''[https://www.imo.universite-paris-saclay.fr/~antoine.levitt/ Antoine Levitt]''', Laboratoire de Mathématiques d'Orsay, Université Paris-Saclay, Orsay.
+
* 1) '''Mathematical formulation of wave-function methods''' (9 hours) by '''[https://prometheus-1757.github.io/ Muhammad Hassan]''' (École Polytechnique Fédérale de Lausanne) and '''[https://fabianfaulstich.com/index.html Fabian Faulstich]''' (Rensselaer Polytechnic Institute)
  
−
Indicative program (subject to changes):<br>
+
- Introduction to wave-function methods<br>
 +
- Coupled cluster in infinite-dimensional Hilbert space<br>
 +
- Algebraic interpretation of coupled cluster
  
−
- Reminders in linear algebra<br>
+
* 2) '''Constrained optimization: A geometric perspective''' (9 hours) by '''[http://cermics.enpc.fr/~cances/ Eric Cancès]''' (École des Ponts ParisTech) and '''[https://www.imo.universite-paris-saclay.fr/~antoine.levitt/ Antoine Levitt]''' (Université Paris-Saclay)
−
- Galerkin, projections, variational principles, resolutions of the identity, dual bases<br>
 
−
- What not to do when solving linear and eigenvalue problems<br>
 
−
- Convergence theory of Krylov methods<br>
 
−
- Diagnosing convergence issues, with examples<br>
 
−
- Error estimation and perturbation theory<br>
 
  
−
<font color="red">
+
- Introduction to differential calculus on manifolds<br>
−
'''[[https://www.youtube.com/playlist?list=PLGN9wsZ5u_MOPIaSi-TbMxCU6na2wI3_T VIDEO]]<br>
+
- Application to wave-function methods (HF, CASSCF)<br>
−
References:<br>
+
- Numerical optimization for vector spaces and manifolds
−
- Lloyd N. Trefethen, David Bau III, ''Numerical Linear Algebra'', SIAM (First edition in 1997, Twenty-fifth anniversary edition in 2022). [https://cdn.bc-pf.org/resources/math/algebra/linear_algebra/Trefethen_Bau-Numerical_Linear_Algebra.pdf link]<br>
 
−
- Yousef Saad, ''Iterative methods for sparse linear systems (2nd edition)'', SAIM, 2003. [https://www-users.cse.umn.edu/~saad/books.html link] <br>
 
−
- Yousef Saad, ''Numerical Methods for Large Eigenvalue Problems (2nd edition)'', SIAM, 2011. [https://www-users.cse.umn.edu/~saad/books.html link]
 
−
</font>
 
−
 
 
−
 
 
−
 
 
−
* 2) '''Old and new tensor methods for quantum chemistry''' (8.5 hours) by ''' [https://msdupuy.github.io/ Mi-Song Dupuy]''', Laboratoire Jacques-Louis Lions, Sorbonne Université, Paris.
 
−
     
 
−
Indicative program (subject to changes):<br>
 
−
 
 
−
- Tensors: occurrence in quantum chemistry, reshape of a tensor and singular value decomposition<br>
 
−
- Classical tensor formats:<br>
 
−
&nbsp;&nbsp;&nbsp;&nbsp;- Canonical tensors<br>
 
−
&nbsp;&nbsp;&nbsp;&nbsp;- Tucker format<br>
 
−
&nbsp;&nbsp;&nbsp;&nbsp;- DMRG: tensor trains/matrix product states<br>
 
−
- Why DMRG works?<br>
 
−
&nbsp;&nbsp;&nbsp;&nbsp;- Hastings area law for one-dimensional systems<br>
 
−
&nbsp;&nbsp;&nbsp;&nbsp;- The reordering problem in quantum chemistry and the quantum mutual information<br>
 
−
 
 
−
<font color="red">
 
−
'''[[https://www.youtube.com/playlist?list=PLGN9wsZ5u_MME2D-HmbxraQ-Bx0lpgxFs VIDEO]] [[Media:Lecture_notes_dupuy_2023.pdf|[Lecture notes]]]'''
 
−
</font>
 
−
 
 
−
 
 
−
 
 
−
This year, there will be also a special colloquium:
 
−
 
 
−
'''An Overview of High Performance Computing and Future Requirements''' (1 hour) by '''[https://netlib.org/utk/people/JackDongarra/ Jack Dongarra]''', The University of Tennessee, Oak Ridge National Laboratory, and University of Manchester, USA and UK.<br>
 
−
'''<font color="red">Tuesday 6 June, 14:00-15:00, Amphi 24</font>'''
 
−
 
 
−
In this talk we examine how high performance computing has changed over the last ten years and look toward the future in terms of trends. These changes have had and will continue to impact our numerical scientific software significantly. A new generation of software libraries and algorithms are needed for the effective and reliable use of (wide area) dynamic, distributed, and parallel environments. Some of the software and algorithm challenges have already been encountered, such as management of communication and memory hierarchies through a combination of compile-time and run-time techniques, but the increased scale of computation, depth of memory hierarchies, range of latencies, and increased run-time environment variability will make these problems much harder.
 
−
 
 
−
 
 
−
<center>
 
−
[[Image:Levitt.jpg|300px]][[Image:Dupuy.jpg|300px]][[Image:Dongarra.jpg|300px]][[Image:Minischoolaudience.jpeg|300px]]
 
−
</center>
 
  
 
== Schedule ==
 
== Schedule ==
  
 
{| border="5" |
 
{| border="5" |
−
! <center><font color="blue">Monday 5 June</font> <br>
+
! <center><font color="blue">Tuesday 28 May</font> <br>
 +
Tower 15-16, room 309</center>
 +
! <center><font color="blue">Wednesday 29 May</font> <br>
 
Tower 15-16, room 309</center>
 
Tower 15-16, room 309</center>
−
! <center><font color="blue">Tuesday 6 June</font> <br>
+
! <center><font color="blue">Thursday 30 May</font><br>
 
Tower 15-16, room 309</center>
 
Tower 15-16, room 309</center>
−
! <center><font color="blue">Wednesday 7 June</font><br>
+
! <center><font color="blue">Friday 31 May</font><br>
 
Tower 15-16, room 309</center>
 
Tower 15-16, room 309</center>
 
|- align="left"
 
|- align="left"
−
!'''<font color="red">8:45-9:00 Arrivals/Welcome</font>'''!! !!
 
 
|- align="left"
 
|- align="left"
−
! '''9:00-10:30''' Levitt 1
+
!
−
!'''9:00-10:30''' Dupuy 3
+
!'''9:00-10:30''' Hassan 2
−
!'''9:00-10:30''' Levitt 5
+
!'''9:00-10:30''' Hassan 4
 +
!'''9:00-10:30''' Cancès 4
 
|-align="left"
 
|-align="left"
−
!<font color="green">10:30-10:45 Coffee break</font>  
+
!
 +
!<font color="green">10:30-10:45 Coffee break</font>
 
!<font color="green">10:30-10:45 Coffee break</font>
 
!<font color="green">10:30-10:45 Coffee break</font>
 
!<font color="green">10:30-10:45 Coffee break</font>
 
!<font color="green">10:30-10:45 Coffee break</font>
 
|-align="left"
 
|-align="left"
 +
!
 +
!'''10:45-12:15''' Cancès 2
 
!'''10:45-12:15''' Levitt 2
 
!'''10:45-12:15''' Levitt 2
−
!'''10:45-12:15''' Levitt 3
+
!'''10:45-12:15''' Faulstich 2
−
!'''10:45-12:15''' Levitt 6
 
 
|-align="left"
 
|-align="left"
−
! <font color="green">12:15-14:00 Lunch at L'Ardoise (Tower 25)</font>
+
!'''<font color="red">13:45-14:00 Arrivals/Welcome</font>'''
−
! <font color="green">12:15-14:00 Lunch at L'Ardoise (Tower 25)</font>
+
!<font color="green">12:15-14:00 Lunch at L'Ardoise (Tower 25)</font>
−
! <font color="green">12:15-14:00 Lunch at L'Ardoise (Tower 25)</font>
+
!<font color="green">12:15-14:00 Lunch at L'Ardoise (Tower 25)</font>
 +
!'''<font color="red">End</font>'''
 
|-align="left"
 
|-align="left"
−
!'''14:00-15:30''' Dupuy 1
+
!'''14:00-15:30''' Hassan 1
−
!<font color="red">'''14:00-15:00''' Colloquium Jack Dongarra (Amphi 24)</font>
+
!'''14:00-15:30''' Hassan 3
−
!'''14:00-15:30''' Dupuy 5
+
!'''14:00-15:30''' Faulstich 1
 
|-align="left"
 
|-align="left"
 
!  <font color="green">15:30-15:45 Coffee break</font>  
 
!  <font color="green">15:30-15:45 Coffee break</font>  
−
!  '''15:15-16:15''' Levitt 4
+
!  <font color="green">15:30-15:45 Coffee break</font>
−
!  <font color="green">15:30-15:45 Coffee break</font>  
+
!  <font color="green">15:30-15:45 Coffee break</font>
 
|-align="left"
 
|-align="left"
−
!'''15:45-17:15''' Dupuy 2
+
!'''15:45-17:15''' Cancès 1
−
!<font color="green">16:15-16:30 Coffee break</font>
+
!'''15:45-17:15''' Levitt 1
−
!'''15:45-17:15''' Dupuy 6
+
!'''15:45-17:15''' Cancès 3
 
|-align="left"
 
|-align="left"
−
!
 
−
!'''16:30-17:30''' Dupuy 4
 
 
!
 
!
 
|}
 
|}
Ligne 136 : Ligne 98 :
 
=== Registration ===
 
=== Registration ===
  
 +
To register, send an email at
  
−
'''The registration is closed.'''
+
minischool@lct.jussieu.fr
 +
 
 +
and indicate:<br>
 +
- your name and affiliation;<br>
 +
- whether you want to participate to the group lunches on Wednesday and Thursday;<br>
 +
- whether you are a CNRS staff (either permanent or non permanent).
  
 
To facilitate the participation of young researchers, no registration fees will be asked.
 
To facilitate the participation of young researchers, no registration fees will be asked.
 
However, accommodation will not be provided but must be arranged independently by the participants.
 
However, accommodation will not be provided but must be arranged independently by the participants.
  
 +
'''The registration is closed'''
  
 
=== Location of the mini-school ===  
 
=== Location of the mini-school ===  
Ligne 150 : Ligne 119 :
  
 
From the main entrance of the campus, go to '''Tower 16'''. Take the stairs or the elevator to the '''third level'''. Find '''corridor 15-16''', and then the '''room 309'''. This is the seminar room of Laboratoire Jacques-Louis Lions. All the lectures will take place in this seminar room.<br>
 
From the main entrance of the campus, go to '''Tower 16'''. Take the stairs or the elevator to the '''third level'''. Find '''corridor 15-16''', and then the '''room 309'''. This is the seminar room of Laboratoire Jacques-Louis Lions. All the lectures will take place in this seminar room.<br>
−
 
−
The special colloquium given by Jack Dongarra will take place on Tuesday 6 June, 14:00-15:00, Amphi 24 (near Tower 24).
 
  
 
=== Lunches ===  
 
=== Lunches ===  
  
−
Each day, lunch at Restaurant L'Ardoise (Jussieu campus, entrance near Tower 25) will be offered to a maximum 50 registered participants to the mini-school (see the list of registered participants on the page [[MINI-SCHOOL 2023 List of registered participants|List of registered participants]]).
+
On Wednesday and Thursday, lunch at Restaurant L'Ardoise (Jussieu campus, entrance near Tower 25) will be offered to registered participants to the mini-school (see the list of registered participants on the page [[MINI-SCHOOL 2024 List of registered participants|List of registered participants]]).
  
 
=== Arriving by Plane ===  
 
=== Arriving by Plane ===  
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----
 
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Supported by [[Image:Logo_cnrs.png|80px]] [[Image:Logo lct.jpeg|100px]] [[Image:Logo_ljll.png|100px]] [[Image:Logo_ERC.jpg|80px]][[Image:Logo_EMC2.png|80px]]
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Supported by [[Image:Logo_cnrs.png|80px]] [[Image:LOGO-IP2CT.jpg|80px]] [[Image:Logo lct.jpeg|100px]] [[Image:Logo_ljll.png|100px]] [[Image:Logo_ERC.jpg|80px]][[Image:Logo_EMC2.png|80px]]
 
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Dernière version du 2 mai 2024 à 07:55

6th edition of the Mini-school on mathematics for theoretical chemistry and physics

(organized by GDR NBODY with support from CNRS Chimie, IP2CT, LCT, LJLL, and ERC EMC2)

Maths1.jpg

In the same spirit than the 1st edition, 2nd edition, 3rd edition, 4th edition, and 5th edition.


  • Dates: 28-31 May 2024
  • Location: Sorbonne Université, Pierre et Marie Curie (or Jussieu) campus, 4 place Jussieu, 75005, Paris. Laboratoire Jacques-Louis Lions, tower/corridor 15-16, 3rd floor, room 309.


Presentation[modifier]

The lectures delivered are intended to be of interest to any person working in the field of theoretical chemistry and physics and willing to discover or deepen some mathematical aspects of the field. Master and PhD students, post-docs and any academic are welcome!


Program[modifier]

Two courses will be proposed:

  • 1) Mathematical formulation of wave-function methods (9 hours) by Muhammad Hassan (École Polytechnique Fédérale de Lausanne) and Fabian Faulstich (Rensselaer Polytechnic Institute)

- Introduction to wave-function methods
- Coupled cluster in infinite-dimensional Hilbert space
- Algebraic interpretation of coupled cluster

  • 2) Constrained optimization: A geometric perspective (9 hours) by Eric Cancès (École des Ponts ParisTech) and Antoine Levitt (Université Paris-Saclay)

- Introduction to differential calculus on manifolds
- Application to wave-function methods (HF, CASSCF)
- Numerical optimization for vector spaces and manifolds

Schedule[modifier]

Tuesday 28 May
Tower 15-16, room 309
Wednesday 29 May
Tower 15-16, room 309
Thursday 30 May
Tower 15-16, room 309
Friday 31 May
Tower 15-16, room 309
9:00-10:30 Hassan 2 9:00-10:30 Hassan 4 9:00-10:30 Cancès 4
10:30-10:45 Coffee break 10:30-10:45 Coffee break 10:30-10:45 Coffee break
10:45-12:15 Cancès 2 10:45-12:15 Levitt 2 10:45-12:15 Faulstich 2
13:45-14:00 Arrivals/Welcome 12:15-14:00 Lunch at L'Ardoise (Tower 25) 12:15-14:00 Lunch at L'Ardoise (Tower 25) End
14:00-15:30 Hassan 1 14:00-15:30 Hassan 3 14:00-15:30 Faulstich 1
15:30-15:45 Coffee break 15:30-15:45 Coffee break 15:30-15:45 Coffee break
15:45-17:15 Cancès 1 15:45-17:15 Levitt 1 15:45-17:15 Cancès 3

Practical details[modifier]

Registration[modifier]

To register, send an email at

minischool@lct.jussieu.fr

and indicate:
- your name and affiliation;
- whether you want to participate to the group lunches on Wednesday and Thursday;
- whether you are a CNRS staff (either permanent or non permanent).

To facilitate the participation of young researchers, no registration fees will be asked. However, accommodation will not be provided but must be arranged independently by the participants.

The registration is closed

Location of the mini-school[modifier]

The mini-school will take place on the Pierre et Marie Curie (or Jussieu) campus of Sorbonne Université, 4 place Jussieu, 75005 Paris.

Subway (Metro) lines 7 or 10: get off at "Jussieu" station.

From the main entrance of the campus, go to Tower 16. Take the stairs or the elevator to the third level. Find corridor 15-16, and then the room 309. This is the seminar room of Laboratoire Jacques-Louis Lions. All the lectures will take place in this seminar room.

Lunches[modifier]

On Wednesday and Thursday, lunch at Restaurant L'Ardoise (Jussieu campus, entrance near Tower 25) will be offered to registered participants to the mini-school (see the list of registered participants on the page List of registered participants).

Arriving by Plane[modifier]

Both Paris-Charles de Gaulle (CDG) and Paris-Orly international airports are connected to the center of Paris by RER (fast regional railway) or coaches. The RER is connected to the subway (Metro) network. It costs about 10 euros to go from either airport to the center of Paris and it takes about one hour.

For more information, check the Paris airports website.

From Paris-Charles de Gaulle (CDG) airport[modifier]

From the airport take RER line B. Stop at "St-Michel-Notre-Dame" station. Take subway line 10 direction "Austerlitz" and stop at "Jussieu" station.

From Paris-Orly airport[modifier]

From the airport take the monorail "OrlyVal" to "Antony". Take RER line B. Stop at "St-Michel-Notre-Dame" station. Take subway line 10 direction "Austerlitz" and stop at "Jussieu" station.

Arriving by Train[modifier]

All the railway stations are in downtown Paris and are connected to the subway network. For train reservation, check the SNCF web site.

From any train station follow the sign "M" to the subway.

Arriving by Subway or Bus[modifier]

For more information on the RER, Subway and Bus systems, check the RATP web site, and in particular the Subway and RER map.

Supported by Logo cnrs.png LOGO-IP2CT.jpg Logo lct.jpeg Logo ljll.png Logo ERC.jpgLogo EMC2.png

Récupérée de « https://wiki.lct.jussieu.fr/gdrnbody/index.php?title=MINI-SCHOOL_2024&oldid=1257 »