Program

All of the 

MONDAY, MAY 21st

7:00 AM Registration, Continental Breakfast Huck Life Sciences Bldg (LFS), Room 004
8:00 AM
Welcome, Jenni Evans and Adri van Duin (Penn State)  
8:20 AM
Introductory Remarks, Jorge Sofo and Ismaila Dabo (Penn State)  
FUNDAMENTALS OF DENSITY - FUNCTIONAL THEORY                                                 
8:30 AM
Stefano Baroni (SISSA), “Overview of Density-Functional Theory”  
9:50 AM Coffee Break  
10:10 AM Marco Buongiorno Nardelli (North Texas), “Introduction to Quantum-Espresso”  
12:00 PM Lunch Millennium Science Complex  (MSC), N308
1:30 PM Computer Account Setup Millennium Science Complex  (MSC), N308
ELECTRONIC STRUCTURE AND EQUILIBRIUM GEOMETRIES
3:00 PM Stephen Weitzner and Jason Munro (Penn State), “Hands-on: Self-Consistent-Field Calculations”  
4:20 PM Coffee Break  
4:40 PM Marco Buongiorno Nardelli (North Texas), “Hands-on: Equilibrium Structure Calculations”  
6:30 PM Session Ends  

 

TUESDAY, MAY 22nd

VIBRATIONAL PROPERTIES OF MOLECULES AND CRYSTALS Huck Life Sciences Bldg (LFS), Room 004
8:00 AM Continental Breakfast  
8:30 AM Stefano Baroni (SISSA), “Density-Functional Perturbation Theory”  
9:50 AM Coffee Break  
10:10 AM Marco Buongiorno Nardelli (North Texas) and Marco Fornari (Central Michigan)
“Phonon Calculations”
 
12:00 PM Lunch Millennium Science Complex (MSC), Room N-202
1:30 PM Group Picture Millennium Science Complex  (MSC), Lobby
2:00 PM Tour of the Materials Research Institute (Optional) Millennium Science Complex  (MSC), Lobby
3:00 PM Marco Buongiorno Nardelli (North Texas) and Marco Fornari (Central Michigan)
“Hands-on: Phonons”
 
4:20 PM Coffee Break  
4:40 PM Marco Buongiorno Nardelli (North Texas) and Marco Fornari (Central Michigan)
“Hands-on: Phonons (Continued)”
 
6:30 PM Session Ends  

 

WEDNESDAY, MAY 23rd

COMPUTATIONAL MATERIALS SCREENING                                                                                                                      Huck Life Sciences Bldg (LFS), Room 004
8:00 AM Continental Breakfast  
8:30 AM Marco Fornari (Central Michigan), “High Throughput and Data Mining”  
9:50 AM Coffee Break  
10:10 AM Marco Fornari (Central Michigan), “Hands-on: Automated Calculations with AFLOWπ”  
12:00 PM Lunch Millennium Science Complex (MSC), N308
1:30 PM Poster Setup Millennium Science Complex (MSC), Commons
3:00 PM Marco Buongiorno Nardelli (North Texas), “Transport and Optical Properties  
4:20 PM Coffee Break  
4:40 PM Marco Buongiorno Nardelli (North Texas), “Hands-on: Automated Calculations with PAOFLOW”  
6:30 PM Session Ends  
7:00 PM Workshop Dinner at Days Inn Penn State 240 South Pugh Street, State College, PA 16801

 

THURSDAY, MAY 24th

8:00 am Continental Breakfast Huck Life Sciences Bldg (LFS), Room 004
QUANTUM CHEMISTRY IN CONTINUUM ENVIRONMENTS                                                                                                          
8:30 AM Oliviero Andreussi (North Texas), “Implicit Solvation”  
9:50 AM Coffee Break  
10:10 AM Oliviero Andreussi (North Texas), “Hands-on: Quantum–Continuum Solvation”  
12:00 PM Lunch Millennium Science Complex (MSC), N308
1:00 PM Poster Session Millennium Science Complex (MSC), Commons
2:30 PM Poster Session Ends  
LARGE-SCALE QUANTUM-MECHANICAL SIMULATIONS                                                                                                                Huck Life Sciences Bldg (LFS), Room 004
3:00 PM Michele Pavanello (Rutgers), “Quantum Embedding”  
4:20 PM Coffee Break  
4:40 PM Michele Pavanello (Rutgers), "Hands-on: Frozen Density Embedding Models”  
6:30 PM Session Ends  

 

FRIDAY, MAY 25th

8:00 AM Continental Breakfast   Huck Life Sciences Bldg (LFS), Room 004
SCATTERING AND DISSIPATION IN MATERIALS                                                                                                                             
8:30 AM Roxana Margine (Binghamton), “Electron–Phonon Interactions”  
9:50 AM Coffee Break  
10:10 AM Roxana Margine (Binghamton), “Hands-on: Electron-Phonon Calculations”  
12:00 PM Lunch Millennium Science Complex (MSC), N308
2:00 PM Workshop Ends