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]




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:

Most of the abstracts will be presented as form of posters to allow more time for discussion. We will select a small number of abstracts for oral presentation. All presentations will be given in English. Please email abstracts to Abstracts must be submitted by April 1, 2019. If you have any questions, please contact Peiming Yan (




No registration fee. People from physics and related communities are welcome. 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. 



Confirmed Speakers (will be updated soon)


Bernholc, Jerry North Carolina State University

Topic: large scale and multiscale calculations (talk title requested)

Botti, Silvana Jena University, Germany

“Ab initio computational materials design: from bulk to interfaces”

Chelikowsky, James University of Texas, Austin

“Addressing Dirac’s Challenge: Designing an Electronic Structure Code for the Next Generation”

Görling, Andreas University of Erlangen

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

Grüning, Myrta Queen’s University of Belfast

“Nonlinear optics from first-principles real-time approaches”

Head-Gordon, Martin University of California, Berkeley

“Progress and problems in the design of density functionals”

Hermann, Jan FU Berlin

“Unifying density-functional and interatomic approaches to van der Waals interactions”

Jacobsen, Karsten DTU Denmark

 Either “Machine learning accelerated DFT calculations” or “Uncertainty quantification in DFT – functionals with error estimation”

Li, Xinzheng Peking University

“The quantum nature of the nuclei and its influence”

Liu, Wenjian Peking University

“Recent Developments of Time-dependent Density Functional Theory”

Louie, Steven University of California, Berkeley

Topic: Ab initio many-body perturb to trions, biexcit. (talk title requested)

Pantelides, Sokrates T. Vanderbilt University

A revised approach to charged-defect formation energies in semiconductors

Perdew, John Temple University

“Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory”

Ren, Xinguo U. of Science & Tech of China, Hefei

“All electron, periodic RPA with numeric atomic orbitals: implementation and benchmarks”

Rinke, Patrick Aalto University

“Theoretical Spectroscopy: news on GW and beyond”

Sharifzadeh, Sahar Boston University

“Many-Body Perturbation Theory for the Study of Point Defects in Semiconductors”

Sharma, Sangeeta Max Born Institute of Berlin

Topic: DFT for magnetic (talk title requested)

Toulouse, Julien Sorbonne University

“Multideterminant density-functional theory for strong correlation”

Xu, Xin Fudan University

Topic: New DFT functionals or linear scaling (talk title requested)

Yang, Weitao Duke University

 Analysis and Elimination of Systematic Delocalization and Static/Strong Correlation Error in Density Functional Approximations”

Zhang, Igor Ying Fudan University

 “Spin-Pair-Distinctive Adiabatic-Connection Density Functionals Providing Fresh Insights and Practical Countermeasures into Current Limitations of Random-phase Approximation”

Zhang, Xiao-Guang University of Florida

 “First-principles modeling of multiphonon processes in solids with applications to resonant Raman and carrier trapping”

Zheng, Xiao USTC Hefei 

“Improving density functional calculations for molecular electron affinities”




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