Frontiers in Density Functional Theory and Beyond – Advances and Challenges (May 30 - Jun. 1, 2019)

  • Published: 2018-12-10

Time: May 30 - Jun. 1, 2019

Venue: Kavli ITS, UCAS Teaching Building

             No. 3 Zhong-Guan-Cun Nan-Yi-Tiao Rd., Haidian Dist., Beijing [View Map]



Workshop handbook download (Updated May 29)


Conference Announcement (Chinese)




The Workshop intends to review recent advances in exchange-correlation functionals, GW, novel approaches, Van der Waals interactions, large-scale and multiscale developments, machine learning, DFT implementations in new areas, etc. Invited speakers will highlight both recent advances and remaining challenges.


Call for abstract & posters:

For Speakers: please submit the abstracts of your talk and it will be in the workshop booklet, available for all participants.

For registered audiences: Please submit your abstracts or posters, and the workshop committee will select a small number of abstracts for a short oral presentation (15-20 min). Most of the abstracts will be also presented as form of posters to allow more time for discussion.

All presentations will be given in English. Please email your abstracts to Peiming Yan ( Abstracts must be submitted before Apr. 1, 2019.

If you have any questions, please contact  (




Guests from physics and related communities are all welcome and there is no registration fee. We do require pre-registration to prepare the lunch and print workshop program. Please send you name, title, affiliations, email to Peiming Yan (



Accommodations & Food:

Invited speakers will accommodate in Liaoning International Hotel (about 1 km from Kavli ITS, view accommodation & transportation info. here). Other attendants need to find room by him/her-self. We provide coffee/deserts in the break time of the workshop. Free lunches are also provided for the PRE-REGISTED attendants. 



Program (Click on topics to watch the video)



May 30, Thursday | Room S106
[Session 1] Chair: S. T. Pantelides (Vanderbilt Univ.)

Steven G. Louie


Many-electron correlations in multiple-particle excitations and nonlinear opticalprocesses in materials

Myrta  Gruening


Nonlinear optics from first-principles real-time approaches
10:20-10:50 Coffee Break
[Session 2] Chair: S. G.Louie (UCSB)

Weitao Yang

(Duke Univ.)

Analysis and elimination of the delocalization and static/strong correlation error indensity functional approximations

Patrick Rinke

(Aalto Univ.)

GW and beyond: Core excitations, strong correlation and artificial intelligence
12:10-14:00 Lunch & Break
[Session 3] Chair: S. X.Du (IOP, CAS)

Xinguo Ren


Periodic GW and RPA methods within a numeric atomic-centered basis set framework

James R. Chelikowsky

(Univ. of Texas)

Real-space numerical grid methods for electronic structure calculations—the future
15:20-15:50 Coffee Break
[Session 4] Chair: X. G. Zhang (Univ. of Florida)

Jerry Bernholc


Towards Exascale electronic structure and quantum transport calculations

KarstenW.  Jacobsen


Computational screening of light absorbing materials
May 31, Friday | Room S106

Fuchun Zhang

(Kavli ITS, UCAS)

[Session 1] Chair: W.Yang

Xiao  Zheng


Improving density functional calculations for molecular electron affinities

Sokrates T.  Pantelides

(Vanderbilt Univ.)

Formation energies of charged defects - resolution of long-standing difficulties
10:20-10:50 Coffee Break
[Session 2] Chair: M.Gruening

Xin-Zheng Li

(Peking Univ.)

On the quantum nature of the nuclei and its influence

Igor Ying  Zhang

(Fudan Univ.)

Simultaneous attenuation of both self-interaction and error and nondynamic correlation error in density functional theory: A spin-pair distinctive adiabatic-connection approximation
12:10-14:00 Lunch & Break
[Session 3] Chair: Y.Y. Zhang (UCAS)

Xiaoguang Zhang

(Univ. of Florida)

Multi-phonon processes in solids from first-principles

Wenjian Liu

(Peking Univ.)

Recent advances in TD-DFT

Jan Hermann


Unifyingdensity-functional and interatomic approaches to van der Waals interactions
16:00-17:50 [Poster Session]
Jun. 1, Saturday | Room S101
[Session 1] Chair: W.Duan(Tsinghua Univ.)

Xin Xu


The XYG3 type of doubly hybrid density functionals: From molecular systems to extendedsolids

Martin Head-Gordon


Progress and problems in the design of density functionals
10:20-10:50 Coffee Break
[Session 2] Chair: P.Rinke

Andreas   Görling

(Univ. of Erlangen-Nuremburg)

Opening up new areas for density-functional theory by orbital-dependent exchange-correlation functionals

Julien   Toulouse


Multideterminant density-functional theory for strong correlation




Organizational Committee

Sokrates T. Pantelides Vanderbilt University
Roberto Car Princeton University
Shixuan Du Institute of Physics
Wenhui Duan Tsinghua University
Xingao Gong Fudan University
Steven Louie University of California, Berkeley
Patrick Rinke Aalto University



Useful Links:

Reimbursements Guid - Cash (For invited speakers)

Accommodation & Transportation

Visa Application