Program Outline

PCTC will be held in the Chemistry Lecture Hall, Room 102, in the chemistry department of the University of Pennsylvania, located at 34th and Spruce Street in downtown Philadelphia. It is approximately 20 minutes by cab from the PHL airport.

Click here for a map: Google map

Sunday, June 10

7:00-9:00 pm. Welcoming Reception. Chemistry Building Atrium. If you arrive in time, we will have a few small things to eat and drink. Come by and pick up your name badge.

Monday, June 11

9:00 am. Introductory Remarks

Chair: Andrew Rappe (Penn)

9:05 Allen MacDonald (UT Austin) Electronic Structure Theory for Electron-Electron Interaction Physics in Semimetals and Semiconductors

9:45 Andy Millis (Columbia) New developments in DMFT.

10:25 Break

10:45 Gene Mele (Penn) Optically Controlled Orbitronics on the Triangular Lattice

11:25 Liang Wu (Penn) Band geometry and nonlinear optical studies on polar Weyl semimetals

12:05 pm Lunch -- Chemistry Atrium

Chair: Annabella Selloni (Princeton)

2:00 Claudia Draxl (Berlin) Probing the LDA-1/2 method for solids and molecules, and as a starting point for the GW approach

2:40 Cyrus Dreyer (Rutgers) Current-density implementation for calculating flexoelectric coefficients

3:20 Break

3:40 Toru Shiozaki (Northwestern) CASPT2 nonadiabatic photochemical dynamics

4:20 Daniel Lambrecht (Pitt) Tackling the Inverse Design Problem in Quantum Chemistry

5:00 Free For Dinner

5:30 Optional Tutorial: Real Space Multigrid (RMG) open source electronic structure code v. 3 (Room 109)

Tuesday, June 12

Chair: Richard Martin (Illinois)

9:00 Rob Distasio (Cornell) Attacking the Strong Scaling Limit in Condensed-Phase Hybrid Density Functional Theory

9:40 Xifan Wu (Temple) Why does hydronium diffuse faster than hydroxide in liquid water?

10:20 Break

10:40 Natalie Holtzwarth (Wake Forest) Perspectives on the Projector Augmented Wave Method (PAW)

11:20 Jing Yang (Penn) Hybrid density functional pseudopotential

12:00 pm Lunch-- Chemistry Atrium

Chair: Jerry Bernholc (NC State)

2:00 Felipe da Jornada (Berkeley) Ab initio Green's-Function Approach for 3- and 4-Particle Correlated Excitations: Trions and Biexcitons

2:40 Andre Schleife (UIUC) First-principles description of dielectric screening and excitonic effects in semiconductors

3:20 Break

3:40 Yosuke Kanai (UNC) Electronic Stopping from Non-equilibrium Real-Time TDDFT Simulations: Development and Applications

4:20 Chris Pickard (Cambridge) From random " sensible" structures to new materials

5:30 - 6:30 pm Dinner (The Atrium)

6:30 - 7:30 pm Posters (Odds on duty)

7:30 - 8:30 pm Posters (Evens on duty)

Wednesday, June 13

Chair: Shiwei Zhang (William and Mary)

9:00 Roi Baer (Hebrew U) Stochastic Methods for Electronic Structure and Dynamics

9:40 Eric Neuscamann (Berkeley) Exciting and Downsizing Wave Functions in Variational Monte Carlo

10:20 Break

10:40 Mario Motta (Caltech) Calculation of general ground-state properties and interatomic forces by the auxiliary-fields quantum Monte Carlo method

11:20 Piotr Piecuch (MSU) Toward Exact Quantum Chemistry: High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions

12:00 pm Lunch -- Chemistry Atrium

Chair: Lucas Wagner (UIUC)

2:00 David Reichman (Columbia) Accelerating Auxiliary Field Quantum Monte Carlo

2:40 Weitao Yang (Duke) Localized Orbital Scaling Correction for Systematic Elimination of Delocalization and Static/Strong Correlation Error in Density Functional Approximations

3:20 Break

3:40 Ksenia Bravaya (BU) Temporary anions: electronic structure and spin-forbidden chemistry.

4:20 Das Pemmaraju (LBNL) Velocity gauge real-time TDDFT simulations of time-domain valence and core-level spectroscopies in solid-state systems

5:00 Free For Dinner

Thursday, June 14

Chair: David Vanderbilt (Rutgers)

9:00 Neepa Maitra (Hunter) New Approaches to Correlated Electron and Electron-Ion Dynamics

9:40 Giuseppe Carleo (Flatiron) Neural-network quantum states

10:20 Break

10:40 Wenjie Dou (Penn) Nonadiabatic dynamics at molecule-metal interfaces: Surface hopping vs electronic friction

11:20 Philip Allen (Stony Brook) Beyond quasiparticles: computing features of spectral functions

12:00 pm Closing Remarks (Joe Subotnik) + Lunch (The Atrium) + Farewell