Putting the Theory Back in Density Functional Theory

August 22 - 26, 2016

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, August 22, 2016

Morning Session
8:00 - 8:45 Check-In/Light Breakfast (Hosted by IPAM)
8:45 - 9:00 Welcome and Opening Remarks
9:00 - 9:30
9:45 - 10:15
Carlos Garcia-Cervera (University of California, Santa Barbara (UCSB))

Mathematical foundations

10:30 - 10:45 Break
10:45 - 11:15
Kieron Burke (University of California, Irvine (UCI))

Kohn-Sham equations

11:30 - 12:00
Carlos Garcia-Cervera (University of California, Santa Barbara (UCSB))

Kohn-Sham models (mathematical)

12:00 - 1:30 Lunch (on your own)

Afternoon Session
1:30 - 2:00
John Perdew (Temple University)

Local density approximation (LDA)

2:15 - 2:45
Mel Levy (Tulane University)

Exact constraints

3:00 - 3:15 Break
3:15 - 3:45
Kieron Burke (University of California, Irvine (UCI))

Density matrices and holes

4:00 - 4:30
John Perdew (Temple University)

Generalized gradient approximation (GGA)

4:30 - 4:45 Break
4:45 - 5:05
Attila Cangi (Max Planck Institute of Microstructure Physics)

Participant talk: The potential of Potential Functional Theory
PDF Presentation
5:15 - 7:00 Poster Session & Reception (Hosted by IPAM)
7:30 - 9:00 Discussion

Tuesday, August 23, 2016

Morning Session
8:00 - 9:00 Check-In/Breakfast (Hosted by IPAM)
9:00 - 9:30
Carlos Garcia-Cervera (University of California, Santa Barbara (UCSB))

Mathematical spin density functional theory

9:45 - 10:15
10:30 - 10:45 Break
10:45 - 11:15
11:30 - 12:00
Weitao Yang (Duke University)

Derivative discontinuity and gaps

12:00 - 1:30 Lunch (on your own)

Afternoon Session
1:30 - 2:00
Jianfeng Lu (Duke University)

Localization (mathematical)

2:15 - 2:45
Paola Gori-Giorgi (Vrije Universiteit)

Exchange-correlation potential

3:00 - 3:15 Break
3:15 - 3:45
Hardy Gross (Max Planck Institute of Microstructure Physics)

Time-dependent density functional theory

4:00 - 4:30
4:30 - 4:45 Break
4:45 - 5:05
5:15 - 5:35
6:00 - 7:30 Dinner (on your own)

Evening Session
8:00 - 9:30 Discussion

Wednesday, August 24, 2016

Morning Session
8:00 - 9:00 Check-In/Breakfast (Hosted by IPAM)
9:00 - 9:30
Adam Wasserman (Purdue University)

Chemical reactivity theory

9:45 - 10:15
Adrienn Ruzsinszky (Temple University)

Van-der-Waals interactions

10:30 - 10:45 Break
10:45 - 11:15
Hardy Gross (Max Planck Institute of Microstructure Physics)

Many-body theory

11:30 - 12:00
12:00 - 1:30 Lunch (on your own)

Afternoon Session
1:30 - 2:00
Kieron Burke (University of California, Irvine (UCI))

Static correlation

2:15 - 2:45
Hardy Gross (Max Planck Institute of Microstructure Physics)

Magnetism

3:00 - 3:15 Break
3:15 - 3:45
Paola Gori-Giorgi (Vrije Universiteit)

The strong-coupling limit of density functional theory

4:00 - 4:30
Neepa Maitra (Hunter College, CUNY)

Memory in Time-Dependent Density Functional Theory

4:30 - 4:45 Break
4:45 - 5:05
5:15 - 5:35
6:00 - 7:30 Dinner (on your own)

Evening Session
8:00 - 9:30 Discussion

Thursday, August 25, 2016

Morning Session
8:00 - 9:00 Check-In/Breakfast (Hosted by IPAM)
9:00 - 9:45
Adrienn Ruzsinszky (Temple University)

Renormalized perturbation theory for materials science
PDF Presentation
10:00 - 10:15 Break
10:15 - 11:00
John Perdew (Temple University)

Physical Interpretation of the Generalized Kohn-Sham Band Gap for a Solid
PDF Presentation
11:15 - 11:30 Break
11:30 - 12:15
Mel Levy (Tulane University)

Total energy as a simple sum of augmented orbital energies and Open Mathematical Problems
PDF Presentation
12:30 - 2:00 Lunch (on your own)

Afternoon Session
2:00 - 2:45
Paola Gori-Giorgi (Vrije Universiteit)

Lieb-Oxford bound

3:00 - 3:15 Break
3:15 - 4:00
Neepa Maitra (Hunter College, CUNY)

Spuriously shifting resonances in TDDFT, and their impact on dynamics
PDF Presentation
4:15 - 4:30 Break
4:30 - 4:50
Manuel Schoettler (Universität Rostock)

Participant talk: Miscibility gap of hydrogen-helium mixtures

5:00 - 5:20
6:30 - 9:00 Please note different location: Carnesale Commons - Palisades Room
Conference Banquet

Friday, August 26, 2016

Morning Session
8:00 - 9:00 Check-In/Breakfast (Hosted by IPAM)
9:00 - 9:45
Weitao Yang (Duke University)

 

10:00 - 10:15 Break
10:15 - 11:00
Adam Wasserman (Purdue University)

Partition Density Functional Theory
PDF Presentation
11:15 - 11:30 Break
11:30 - 12:15
Jianfeng Lu (Duke University)

Frozen Gaussian approximation with surface hopping

12:30 - 2:00 Lunch (on your own)

Afternoon Session
2:00 - 2:45
Carlos Garcia-Cervera (University of California, Santa Barbara (UCSB))

Hartree-Fock with self-generated magnetic fields

3:00 - 3:15 Break
3:15 - 4:00
Hardy Gross (Max Planck Institute of Microstructure Physics)

 

4:15 - 4:30 Break
4:30 - 5:15
Kieron Burke (University of California, Irvine (UCI))

Recent development in density functional theory

5:30 Conclusion