SCAN Density Functional: Fundamentals, Practices, and Extensions Workshop

Overview

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.

Organizers: Jianwei Sun jsun@tulane.edu; Rick Remsing rremsing@temple.edu

For Poster Presenters: 

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

Registration is closed for this event.

SCHEDULE

Registration  [7:30am – 11:30am]

Session 1: Fundamentals - Session Chair: Rick Remsing
SERC room 110A

• [8:30-9:05] John Perdew, Temple University, What is SCAN, and what have we learned from it?

• [9:05-9:35] Jianwei Sun, Tulane University, Strongly Constrained and Appropriately Normed (SCAN) semilocal density functional

Session 2: Applications 1 (d- and f-electron compounds and phase transitions) - Session Chair: Rick Remsing
SERC room 110A

• [9:35-10:05] Arun Bansil, Northeastern University, SCAN on strongly-correlated materials

• [10:05-10:20] Chandra Shahi, Temple University, SCAN on phase transition pressure

Coffee Break - [10:20am-10:40am]
SERC lobby

Session 3: Applications 2 (2D materials, surfaces, and interfaces) - Session Chair: James Furness
SERC room 110A

• [10:40-11:10] Qimin Yan, Temple University, Data-driven discovery of functional two-dimensional materials using a SCAN-enabled electronic structure database

• [11:10-11:40] Jinliang Ning, Tulane University, Mechanistic study of water splitting catalysed by Co-intercalated Birnessite using SCAN density functional

• [11:40-11:55] Niraj Nepal, Temple University, First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides

• [11:55-12:10] Santosh Adhikari, Temple University, Molecule-surface interaction from van der Waals-corrected semilocal density functionals: the example of thiophene on transition-metal surfaces

Lunch break and Poster Session - [12:10pm-1:40pm]
Lunch -  SERC lobby
Poster Session - SERC Mezzanine (2nd floor)

Session 4: Applications 3 (Solids, liquids, and their interfaces) - Session Chair: Qimin Yan
SERC room 110A

• [1:30-2:00] Xifan Wu, Temple University, Modeling liquid water and aqueous solutions by climbing up Jacob’s ladder

• [2:00-2:30] Rick Remsing, Temple University, Probing the Dynamics of Halogen Bonds, Covalent Bonds, and Lone Pairs with SCAN

• [2:30-3:00] Haowei Peng, Temple University, Materials formation enthalpy and ground structure predictions from SCAN

• [3:00-3:30] Mark DelloStritto, Temple University, Impact of Electron Correlation on the Structure of Water at Interfaces: Al2O3(001)-H2O

Coffee Break - [3:30pm-3:50pm]
SERC lobby

Session 5: Extensions [3:50pm-5:40pm] - Session Chair: Jianwei Sun
SERC room 110A

• [3:50-4:20] Weitao Yang, Duke University, Strong correlation in DFT

• [4:20-4:50] Krzysztof Szalewicz, University of Delaware, Dispersion Energy in Density Functional Theory

• [4:50-5:10] Biswajit Santra, Temple University, Improving Perdew-Zunger self-interaction correction for semi-local functionals

• [5:10-5:40] James Furness, Tulane University, Iso-orbital indicator

Dinner - [6:30pm-8:30pm]