Schedule

Sunday June 25

3:00 PM – 5:30 PM      Conference Check in (Frick Chemistry Laboratory)

5:30 PM – 8:30 PM      Welcome reception
 

Monday 26 – Morning

7:00 AM – 8:30 AM      Conference Check in and Breakfast

8:30 AM – 8:45 AM      Welcome; Opening Remarks

Technical Session ITopological Materials
 
8:45 AM – 9:20 AM       Claudia Felser, Topology – in chemistry and materials science

9:20 AM − 9:55 AM       David VanderbiltQuantum anomalous Hall and antiferroelectric topological insulators

9:55 AM – 10: 30 AM   Aris Alexandradinata, Orbital magnetization, geometric phase, and the modern theory of magnetic breakdown

10: 30 AM − 10:50 AM   Coffee Break

10:50 AM – 11:25 AM   Xi Dai, First principle calculations of g-factor and topological phase transitions in topological materials under external magnetic field

11:25 AM – 12:00 PM   Zahid Hasan, New Topological States of Matter: Material Platforms for Novel Fermions

12:00 PM − 1:30 PM    Lunch

 

Monday 26 – Afternoon

Technical Session II − Materials and Applications
 
1:30 PM − 2:05 PM Alexander Tkatchenko, The Elephant in the van der Waals Room

2:05 PM – 2:40 PM Marivi Fernandez-Serra, Development of new density functionals and new methods for analysis of convergence of ab initio molecular dynamics simulations.

2:40 PM − 4: 30 PM Poster Session I and Reception

4: 30 PM − 5:05 PM Leeor Kronik, Using density functional theory to understand
molecular solids – and vice versa

5:05 PM – 5: 40 PM Renata Wentzcovitch, A hell of a problem (or a problem from hell):
Spin crossover in iron in lower mantle minerals

 

Monday 26 – Evening

6:00 PM – 8:30 PM Tutorial on the Real Space Multigrid (RMG) version 2.2 code
 

Tuesday 27 – Morning

7:00 AM – 8:45 AM      Conference Check in and Breakfast (Frick Chemistry Laboratory)
 
Technical Session III − New Concepts
 
8:45 AM – 9:20 AM       Angel RubioQED-Chemistry and Materials: A First principles modeling of Light-Matter interactions within QEDTDDFT

9:20 AM – 9:55 AM       Shivaji Sondhi, Breaking time translation symmetry in quantum systems

9: 55 AM − 10:15 AM    Coffee Break
 
Technical Session IV − DFT Functionals
 
10:15 AM – 10:50 AM   John Perdew, The SCAN Density Functional: Nonempirical, Predictive and Efficient

10:50 AM – 11:25 AM   Martin Head-Gordon, Density functional design based on survival of the most transferable.

11:25 AM – 12:00 PM   Viktor Staroverov, Exchange-Correlation Potentials from Electronic Wave Functions

12:00 PM − 1:30 PM     Lunch

 

Tuesday 27 – Afternoon

Technical Session V − Computational Approaches and Algorithms
 
1:30 PM − 2:05 PM Jorg Behler, Molecular Dynamics Simulations of Solid-Liquid Interfaces

with First-Principles Accuracy Using High-Dimensional Neural Network Potentials

2:05 PM – 2:40 PM Jarrod McClean, Quantum computation for chemistry and materials

2:40 PM − 4: 20 PM Poster Session II and Reception

4:20 PM – 4:55 PM Lin Lin, Fast algorithms for hybrid functional electronic structure calculations

4:55 PM – 5:30 PM Raffaello Bianco, Anharmonic phonons and second-order phase-transitions by the stochastic self-consistent harmonic approximation

6:00PM – 10:00 PM Reception followed by Workshop Banquet

 

Wednesday 28 – Morning

7:00 AM – 8:30AM       Breakfast (Frick Chemistry Laboratory)

8:30 AM – 8:45 AM     Poster Award

Technical Session VI – Correlated Electrons
 
8:45 AM – 9:20 AM      Gabi Kotliar, Recent Progress in Ab Initio Treatment of Correlations in Solids

9:20 AM – 9:55 AM      Tim Berkelbach, Coupled-cluster theory for condensed-phase spectroscopy

9:55 AM – 10:30 AM   Adam Holmes, Heat-bath Configuration Interaction: A new, efficient approach to selected CI

10:30 AM − 10:50 AM    Coffee Break

10:50 AM – 11:25 AM   Steve White, Sliced Basis Density Matrix Renormalization Group

11:25 AM – 12:00 PM   Shiwei Zhang, The Hydrogen benchmark project: equation of state with state-of-the-art many-body methods

 

Wednesday 28 – Afternoon

1:30 PM – 4:30 PM  Hands-on workshop on the HCI method
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The recently developed heat-bath configuration interaction (HCI) method is capable of treating
small but very challenging correlated systems with a computational cost that is often less than that of other essentially exact methods such as the density matrix renormalization group (DMRG) or the full configuration interaction quantum Monte Carlo (FCIQMC) methods.  For larger systems, HCI can be used as an “active space solver”, or a semistochastic algorithm (SHCI) can be used to overcome the the memory bottleneck and sum contributions to the perturbative correction coming from vast numbers of determinants.  Cyrus Umrigar and Adam Holmes will lead a hands-on  workshop.  Bring your laptop with you.