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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 (the main software used are VASP and PHONOPY). The invited speakers include John Perdew, Michael Klein, Adrienn Ruzsinszky, Weitao Yang, Alejandro Garza, Kieron Burke, Xifan Wu, Torsten Hahn, Jing Yang, Yubo Zhang, Haowei Peng, Liping Yu, Richard Remsing, and Jianwei Sun.

Organizer: Jianwei Sun jsun2@utep.edu
CCDM Administrative Assistant: Chau Nguyen


Event Date & Time:
Thursday, May 18, 2017
8:00 am - 6:30 pm, 
excluding off-site dinner

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

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

 

For Poster Presenters: 

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

Registration is closed for this event. 


SCHEDULE

Click on the titles to view the PDF file of the presentations

Registration  [7:00am – 11:30am]

Session 1: Fundamentals
SERC room 110


Coffee Break - [10:00am-10:15am]
SERC lobby
 
Practice 1: Calculations on structural, electronic, and energetic properties
SERC room 110

 
Lunch break and Poster Session - [11:45am-1:15pm]
Lunch -  SERC lobby
Poster Session - SERC Mezzanine (2nd floor)
 
Practice 2: Ab initio MD and phonon calculations
SERC room 110

 
Coffee Break - [3:45pm-4:00pm]
SERC lobby
 
Session 2: Extensions
SERC rom 110


Dinner - [6:30pm-7:30pm]