Putting the Theory Back in Density Functional Theory - IPAM

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

08:00-08:45
Check-In/Light Breakfast (Hosted by IPAM)
08:45-09:00
Welcome and Opening Remarks
09:00-09:30
Mel Levy (Tulane University)
Hohenberg-Kohn theorem and generalizations
09:45-10:15
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)

Afternoon Session

12:00-13:30
Lunch (on your own)
13:30-14:00
John Perdew (Temple University)
Local density approximation (LDA)
14:15-14:45
Mel Levy (Tulane University)
Exact constraints
15:00-15:15
Break
15:15-15:45
Kieron Burke (University of California, Irvine (UCI))
Density matrices and holes
16:00-16:30
John Perdew (Temple University)
Generalized gradient approximation (GGA)
16:30-16:45
Break
16:45-17:05
Attila Cangi (Max Planck Institute of Microstructure Physics)
Participant talk: The potential of Potential Functional Theory
17:15-19:00
Poster Session & Reception (Hosted by IPAM)
19:30-21:00
Discussion

Tuesday, August 23, 2016

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:30
Carlos Garcia-Cervera (University of California, Santa Barbara (UCSB))
Mathematical spin density functional theory
09:45-10:15
Mel Levy (Tulane University)
Coordinate Scaling and Adiabatic Connection
10:30-10:45
Break
10:45-11:15
Weitao Yang (Duke University)
Optimized-effective-potential method and hybrids
11:30-12:00
Weitao Yang (Duke University)
Derivative discontinuity and gaps

Afternoon Session

12:00-13:30
Lunch (on your own)
13:30-14:00
Jianfeng Lu (Duke University Medical Center)
Localization (mathematical)
14:15-14:45
Paola Gori-Giorgi (Vrije Universiteit Amsterdam)
Exchange-correlation potential
15:00-15:15
Break
15:15-15:45
Hardy Gross (Max Planck Institute for Microstructure Physics)
Time-dependent density functional theory
16:00-16:30
Neepa Maitra (Rutgers University-Newark)
Basics of time-dependent density functional linear response theory
16:30-16:45
Break
16:45-17:05
Eli Kraisler (Max Planck Institute for Microstructure Physics)
Participant talk: Addressing long-standing problems in density-functional theory with the ensemble generalization approach
17:15-17:35
Aurora Pribram-Jones (University of California, Merced (UC Merced))
Participant talk: New exchange-correlation free energy approximations from time-dependent density functional theory
18:00-19:30
Dinner (on your own)
20:00-21:30
Discussion

Wednesday, August 24, 2016

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:30
Adam Wasserman (Purdue University)
Chemical reactivity theory
09:45-10:15
Adrienn Ruzsinszky (Temple University)
Van-der-Waals interactions
10:30-10:45
Break
10:45-11:15
Hardy Gross (Max Planck Institute for Microstructure Physics)
Many-body theory
11:30-12:00
John Perdew (Temple University)
Meta-generalized gradient approximations (meta-GGAs)

Afternoon Session

12:00-13:30
Lunch (on your own)
13:30-14:00
Kieron Burke (University of California, Irvine (UCI))
Static correlation
14:15-14:45
Hardy Gross (Max Planck Institute for Microstructure Physics)
Magnetism
15:00-15:15
Break
15:15-15:45
Paola Gori-Giorgi (Vrije Universiteit Amsterdam)
The strong-coupling limit of density functional theory
16:00-16:30
Neepa Maitra (Rutgers University-Newark)
Memory in Time-Dependent Density Functional Theory
16:30-16:45
Break
16:45-17:05
Chen Li (Duke University)
Participant talk: Gentlest Ascent Dynamics for Calculating First Excited State and Exploring Energy Landscape of Kohn-Sham Density Functionals
17:15-17:35
Yael Cytter (The Hebrew University of Jerusalem)
Participant talk: A Stochastic approach to thermal density functional theory
18:00-19:30
Dinner (on your own)
20:00-21:30
Discussion

Thursday, August 25, 2016

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:45
Adrienn Ruzsinszky (Temple University)
Renormalized perturbation theory for materials science
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
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

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:45
Paola Gori-Giorgi (Vrije Universiteit Amsterdam)
Lieb-Oxford bound
15:00-15:15
Break
15:15-16:00
Neepa Maitra (Rutgers University-Newark)
Spuriously shifting resonances in TDDFT, and their impact on dynamics
16:15-16:30
Break
16:30-16:50
Manuel Schoettler (Universität Rostock)
Participant talk: Miscibility gap of hydrogen-helium mixtures
17:00-17:20
Shree Ram Acharya (University of Central Florida)
Participant talk: Time-Dependent Density-Functional Theory+ Dynamical Mean-Field Theory for strongly correlated materials: an application to MnO
18:30-21:00
Conference Banquet

Friday, August 26, 2016

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:45
Weitao Yang (Duke University)
Title not available
10:00-10:15
Break
10:15-11:00
Adam Wasserman (Purdue University)
Partition Density Functional Theory
11:15-11:30
Break
11:30-12:15
Jianfeng Lu (Duke University Medical Center)
Frozen Gaussian approximation with surface hopping

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:45
Carlos Garcia-Cervera (University of California, Santa Barbara (UCSB))
Hartree-Fock with self-generated magnetic fields
15:00-15:15
Break
15:15-16:00
Hardy Gross (Max Planck Institute for Microstructure Physics)
Title not available
16:15-16:30
Break
16:30-17:15
Kieron Burke (University of California, Irvine (UCI))
Recent development in density functional theory
17:30-17:30
Conclusion
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