International Workshop on Recent Developments in Electronic Structure (ES22)

 

2022 Workshop on Recent Developments in Electronic Structure (ES22)

Tuesday, May 31, to Friday, June 3, 2022
at Columbia University

A hybrid workshop with in-person and virtual activities

The 34th Annual Workshop on Recent Developments in Electronic Structure Theory will be held May 31-June 3, 2022 at Columbia University. This workshop series travels to a different institution within the US each year. This year, we will also celebrate Richard Martin's 80th birthday!
 

Typical scientific themes for the workshop include:

  • Quantum chemistry on solids
  • Green function techniques
  • Materials data
  • Quantum Monte Carlo
  • Density functional theory
  • Applications of machine learning to electronic structure

The planned scientific program will include ~20 invited talks, two poster sessions: in-person and virtual, and a hands-on tutorial on open-source code. The scientific level is appropriate for advanced undergraduate students, graduate students, postdoctoral researchers, and senior scientists. The meetings will take place at International House, 500 Riverside Drive New York, NY 10027.

Local Organizing Committee

  • Timothy Berkelbach (Columbia University and Flatiron Institute)
  • Johannes Flick (Flatiron Institute)
  • Raquel Queiroz (Columbia University)
  • David Reichman (Columbia University)
  • Renata Wentzcovitch (Columbia University)

 

Executive Committee

• Susan Atlas (U. New Mexico)
• Jerry Bernholc (NC State)
• Marco Buongiorno Nardelli (Univ. North Texas)
• Roberto Car (Princeton)
• David Ceperley (UIUC)
• James Chelikowsky (UT Austin)
• Mei-Yin Chou (Academia Sinica, Taiwan)
• Natalie Holzwarth (Wake Forest)
• Steven G. Louie (UC Berkeley)
• Richard M. Martin (UIUC, Stanford)
• Normand A. Modine (Sandia)
• Andrew Rappe (UPenn)
• John J. Rehr (Washington)
• David Strubbe (UC Merced)
• Cyrus Umrigar (Cornell)
• David Vanderbilt (Rutgers)
• Lucas K. Wagner (UIUC)
• Shiwei Zhang (Flatiron)

 

Preliminary Workshop Program

Meeting Location

International House (I-House)
https://www.ihouse-nyc.org/
500 Riverside Drive
New York, NY 10027
(212) 316-8436

Abstracts for invited talks

___________________________

Tuesday, May 31, 2022

6:00-10:00 PM: Welcome Reception

___________________________
 

Wednesday, June 1, 2022

8:45-10:45 AM: Introduction & Session 1

  • Roberto Car, Princeton University -  "Large Scale Molecular Dynamics Simulations with the Deep Potential Method"
  • Nongnuch Artrith, U. of Utrecht NL - "Machine-Learning Potentials for Accurate and Efficient Atomic-Scale Simulations"
  • Marivi Fernandez-Serra, Stony Brook University - "Highly accurate and constrained density functional obtained with differentiable programming"

10:45-11:15 AM: Break

11:15 AM-12:25 PM: Session 2

  • Talat Rahman, University of Central Florida - title TBA
  • Yang Sun, Iowa State University Simulations of iron in the Earth’s inner core conditions

12:25-2:00 PM: Lunch

2:00-3:45 PM: Session 3

  • Dmitri Basov, Columbia University - "Shedding nano-light on quantum materials"
  • Feliciano Giustino, UT-Austin - "Ab initio description of electron-phonon interactions"
  • Max Stengel, Institut de Ciència de Materials de Barcelona - "First-principles calculations of flexoelectricity"

3:45-4:15 PM: Break

4:15-5:25 PM: Session 4

  • Kyle Sherbert, University of North Texas - "Band theory on a quantum computer"
  • Joonho Lee, Columbia University - "Quantum computing for quantum chemistry"

6:00-7:00 PM: Dinner

7:00-10:00 PM: Poster Session

___________________________
 

Thursday, June 2, 2022

9:00-10:45 AM: Session 5

  • Claudia Filippi, U. of Twente, NL - "Excited-state calculations with quantum Monte Carlo"
  • Kun Chen, CCQ-Flatiron Institute - "Diagrammatic quantum Monte Carlo approach to the many-electron problem"
  • Miguel Morales, CCQ-Flatiron Institute - "Auxiliary field quantum Monte Carlo of solids"

10:45-11:15 AM: Break

11:15 AM-12:25 PM: Session 6

  • Susi Lehtola, Molecular Science Software Institute - "On the reproducibility of density functional approximations"
  • Kai-Hsin Liou, UT-Austin - "Real-space methods for large electronic structure calculations"

12:25-2:00 PM: Lunch

2:00-3:45 PM: Session 7

  • Chris Marianetti, Columbia University - "Precise ground state of multi-orbital Mott systems via the variational discrete action theory"
  • Ismaila Dabo, PennState - "The DFT + U methodology, its implementations, and some applications"
  • Yueqing Chang, UIUC - "Effective spin-orbit models using correlated first-principles wave functions"

3:45-4:15 PM: Break

4:15-5:25 PM: Session 8

  • Sophie Beck, CCQ-Flatiron Institute - "Charge self-consistency in DFT+DMFT"
  • Sohrab Ismail-Beigi, Yale University - "Slave-boson approach for localized electronic interactions: methods and software"

6:00-10:00 PM: Banquet (featuring Omololu Akinojo, ICTP)
 

___________________________
 

Friday, June 3, 2022

9:00-10:45 AM: Session 9

  • Garu Gebreyesus, University of Ghana - title TBD
  • Sinead Griffin, Lawrence Berkeley Laboratory - "Searching for new phases of matter from first principles"
  • Zhenbang Dai, UPenn - "First-principles calculation of ballistic current"

10:45-11:15 AM: Break

  • Vojtěch Vlček, UC Santa Barbara - "Stochastic vertex corrections to the GW approximation"
  • Yuan Ping, UC-Santa Cruz - "First-principles calculations of defects and spin dynamics in solids"

11:15 AM-12:25 PM: Session 10

12:25 PM: LunchBoxed lunch and departure

Confirmed Speakers

Abstracts
 

  1. Zhenbang Dai, UPenn 
    First-principles calculation of ballistic current
     
  2. Max Stengel, Institut de Ciència de Materials de Barcelona
    First-principles calculations of flexoelectricity
     
  3. Kyle Sherbert, University of North Texas 
    Band theory on a quantum computer
     
  4. Vojtěch Vlček, UC Santa Barbara 
    Stochastic vertex corrections to the GW approximation
     
  5. Kai-Hsin Liou, UT-Austin
    Real-space methods for large electronic structure calculations
     
  6. Roberto Car, Princeton University
    Large Scale Molecular Dynamics Simulations with the Deep Potential Method
     
  7. Yueqing Chang, UIUC  
    Effective spin-orbit models using correlated first-principles wave functions
     
  8. Yuan Ping, UC-Santa Cruz 
    First-principles calculations of defects and spin dynamics in solids
     
  9. Nongnuch Artrith, U. of Utrecht, NL
    Machine-Learning Potentials for Accurate and Efficient Atomic-Scale Simulations
     
  10. Claudia Filippi, U. of Twente, NL 
    Excited-state calculations with quantum Monte Carlo
     
  11. Feliciano Giustino, UT-Austin 
    Ab initio description of electron-phonon interactions
     
  12. Talat Rahman, University of Central Florida
    Title TBD
     
  13. Yang Sun, Iowa State University 
    Simulations of iron in the Earth’s inner core conditions
     
  14. Miguel Morales, CCQ-Flatiron Institute
    Auxiliary field quantum Monte Carlo of solids
     
  15. Joonho Lee, Columbia University
    Quantum computing for quantum chemistry
     
  16. Dmitri Basov, Columbia University
    Shedding nano-light on quantum materials
     
  17. Sophie Beck, CCQ-Flatiron Institute
    Charge self-consistency in DFT+DMFT
     
  18. Kun Chen, CCQ-Flatiron Institute 
    Diagrammatic quantum Monte Carlo approach to the many-electron problem
     
  19. Chris Marianetti, Columbia University
    Ground state of multi-orbital Mott systems via variational discrete action theory 
     
  20. Marivi Fernandez-Serra, Stony Brook University
    Highly accurate and constrained density functional obtained with differentiable programming
     
  21. Sinead Griffin, Lawrence Berkeley Laboratory
    Searching for new phases of matter from first principles
     
  22. Ismaila Dabo, PennState
    The DFT + U methodology, its implementations, and some applications
     
  23. Sohrab Ismail-Beigi, Yale University
    Slave-boson approach for localized electronic interactions: methods and software

     
  24. Susi Lehtola, Molecular Science Software Institute
    On the reproducibility of density functional approximations
     
  25. Garu Gebreyesus, University of Ghana (tentative)
    TBD

     
  26. Nithaya Chetty, University of Witwatersrand
    Banquet Speaker

Registration

Register is now closed
 

There are multiple registration options. Registration closed on May 19, 2022.

Registration ticket #1 - $520: includes conference fee, single occupancy dorm room, all meals, and a banquet. If you select this option, you will receive a follow up email in a few days that provides information about your housing.

Registration ticket #2 - $310: includes conference fee, all meals, and a banquet

Registration ticket #3 - $250: includes conference fee and day time meals only (no banquet)

Registration ticket #4 - FREE (only for guest speakers & invited guests): this includes a single occupancy dorm room, all meals, and a banquet. The conference fee has been waived for invited speakers and invited guests. If you select this option, you will receive a follow up email in a few days that provides information about your housing. (Enter the discount code FREE to waive charges.)

Registration ticket #5 - FREE: virtual participation only
(Enter the discount code FREE to waive charges. A zoom link will be sent to you about a week before the event.)

Please note: Limited travel awards are available for graduate students, postdocs, early career researchers, and URMs. Please complete a travel award application and your request will be reviewed by the conference committee. You will be notified by email if you receive an award.

Abstract & Poster Submissions

Abstracts:
Conference participants are welcome to submit abstracts for invited talks. Please complete the ES22 Abstract & Poster Submission form by May 19, 2022.
 

Poster submission instructions:

The maximum size for posters is 40x36 inches.

Please upload an abstract and poster (a pdf file of a typical conference poster) to the ES22 Abstract & Poster Submission form. In addition, please upload a 3-minute audio presentation (PowerPoint preferred) by May 26, 2022. Both versions will be available to virtual participants.

 In-person participants: In addition to uploading your poster, please bring a printed version to the workshop.

 

 

 

Logistics, Travel and Housing information

Dorm & Guest Rooms 

For guests who are looking for affordable, dorm-like accommodations, there are a considerable number of single rooms available in the International House (I-House). The cost is included in the full registration fee. These are very modest rooms without the bells and whistles of a hotel room. They are not air conditioned and do not have televisions or daily housekeeping. There is a ceiling fan and linens are provided. Wi-fi is also included. Photos: https://www.ihouse-nyc.org/resident-rooms-photo-gallery/
 

Dorm Rooms at International House
https://www.ihouse-nyc.org/
500 Riverside Drive
New York, NY 10027
(212) 316-8436

Check in: after 2:00 pm on May 31, 2022
Check out 11:00 am on June 3, 2022
Room type: Single rooms with one twin bed, shared bath down the hall

_____________________________________________
 

Guest Rooms at International House
There are also guest rooms and suites available for additional fees. To inquire about a guest room or suite at International House, please email Mr. Vincent Melito at [email protected] and he and his team will assist with checking availability.

_____________________________________________
 

Hotel Information

Columbia University Hotel Rates for Visitors
Guests are responsible for paying for their own accommodations. Guests of Columbia University are invited to visit the Columbia Visitors Portal and use the Visitors Online Booking Tool to book Columbia negotiated rates at local hotels. For more information, please see:
https://www.worldtravelinc.com/columbia.visitors.portal

 

Hotels located near Columbia’s Morningside Campus:

ArtHouse Hotel
https://www.arthousehotelnyc.com/
2178 Broadway at W 77th Street
New York, NY 10024

(212) 362-1100

Aloft Harlem
http://www.aloftharlem.com/
2296 Frederick Douglass Boulevard
New York, NY 10027
(212) 749-4000

Beacon Hotel
https://www.beaconhotel.com/
2130 Broadway at 75 th Street
New York, NY 10023
(212) 787-1100

Lucerne Hotel
https://www.thelucernehotel.com/
201 West 79 th Street
New York, NY 10024
(212) 875-1000

Hotel Belleclaire
https://www.hotelbelleclaire.com/
250 West 77 th Street
New York, NY 10024
(212) 362-7700

Park West Hotel
https://www.parkwesthotelnyc.com/
465 Central Park West #3851
New York, NY 10025
(212) 866-1880

Teachers College Guest Rooms
https://www.tc.columbia.edu/housing/guest--conference-housing/guest-housing/
517 West 121st Street

New York, NY 10027
(212) 678-3235

Warwick Hotel
https://www.warwickhotels.com/warwick-new-york
65 W 54th St,
New York, NY 10019
(212) 247-2700

Columbia University COVID-19 Visitor Guidelines

All visitors, including those who enter any campus facility for any period of time, must be vaccinated and show proof of vaccination as part of visitor attestation.

For more information, please see: https://covid19.columbia.edu/content/visitor-guidelines-spring-2022

Sponsors

This workshop has been sponsored by CCQ and the Flatiron Institute (a division of the Simons Foundation)