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SCAN Density Functional: Fundamentals, Practices, and Extensions  Workshop


Overview

The hierarchy of DFT approximations represented by Jacob's ladder [nchem, 8 (821), 2016]

The hierarchy of DFT approximations represented by Jacob's ladder [nchem, 8 (821), 2016]

Density functional theory (DFT) is one of the most widely used electronic structure theories in chemistry, condensed matter physics, and materials science. This workshop will focus on a recent breakthrough in DFT, the strongly-constrained and appropriately-normed (SCAN) meta-generalized gradient approximation (meta-GGA). SCAN predicts accurate geometries and energies of diversely-bonded molecules and materials (including covalent, metallic, ionic, hydrogen, and van der Waals bonds), significantly improving over its predecessors, at comparable efficiency, the GGAs that dominate materials computation. Remarkably, SCAN often matches or improves upon the accuracy of a computationally expensive hybrid functional, at almost-GGA cost.

This one-day workshop will invite world-leading experts to talk about the fundamentals of DFT, basic ideas behind the construction of SCAN and its potential impacts, as well as its possible extensions. Graduate students and junior researchers will also have the chance to attend hand-on sessions to learn how to use SCAN to obtain geometric, energetic, electronic, vibrational, and dynamic properties of materials.

Organizer: Jianwei Sun jsun@tulane.edu


Event Date & Time:
Tuesday, May 14, 2019
8:00 am - 6:30 pm, 
excluding off-site dinner

Event Location: 
Temple University 
Lecture Room 110A
First Floor, SERC Building
1925 N. 12th Street
Philadelphia, PA 19122

Costs:
This is a free event. 
Attendees are responsible for
their own travel and poster printing.

Attendees should bring their own laptop for use during hands-on sessions.

 

For Poster Presenters: 

  • Easels, boards, and clips will be provided on-site.


REGISTER HERE FOR THE SCAN WORKSHOP

If you are only attending the SCAN workshop, please check “No” in response to “Are you attending the Annual Meeting.”


Tentative SCHEDULE

Registration  [7:00am – 11:30am]

Session 1:
SERC room 110A

  • Talks TBD [8:15am-10:15am]


Coffee Break - [10:15am-10:30am]
SERC lobby
 
Practice 1:
SERC room 110A

  • Talk TBD [10:30am-11:00am]

  • Hands-on 1 [11:00am-12:00pm]

 
Lunch break and Poster Session - [12:00pm-1:30pm]
Lunch -  SERC lobby
Poster Session - SERC Mezzanine (2nd floor)
 
Practice 2:
SERC room 110A

  • Talk TBD [1:30pm-2:00pm]

  • Hands-on 2 [2:00pm-3:00pm]

  • Hands-on 3 [3:00pm-4:00pm]

 
Coffee Break - [4:00pm-4:15pm]
SERC lobby
 
Session 2:
SERC room 110A

  • Talks TBD [4:15pm-6:00pm]


Dinner - [6:00pm-7:30pm]