penn state 2018 – program
DAY I: MONDAY, MAY 21, 2018 – FUNDAMENTALS OF DENSITY FUNCTIONAL THEORY
- 7:00- 8:00 Registration and Light breakfast
- 8:00- 8:30 Welcome and General Instructions
- 8:30- 9:50 Stefano Baroni (SISSA), “Overview of Density-Functional Theory”
- 9:50-10:10 Coffee Break
- 10:10-12:00 Marco Buongiorno Nardelli (North Texas), “Introduction to Quantum ESPRESSO“
- 12:00-13:30 Lunch
- 13:30-15:00 Computer Accout Setup
- 15:00-16:20 Stephen Weitzner and Jason Munro (Penn State), “Hands-on: Self-Consistent-Field Calculations”
- 16:20-16:40 Coffee Break 16:40-18:30 Marco Buongiorno Nardelli (North Texas), “Hands-on: Equilibrium Structure Calculations”
DAY II: TUESDAY, MAY 22, 2018 – VIBRATIONAL PROPERTIES OF MOLECULES AND CRYSTALS
- 08:30-09:50 Stefano Baroni (SISSA), “Density-Functional Perturbation Theory”
- 09:50-10:10 Coffee Break and Workshop Picture
- 10:10-12:00 Marco Buongiorno Nardelli (North Texas) and Marco Fornari (Central Michigan) “Phonon Calculations”
- 12:00-13:30 Lunch
- 13:30-15:00 Group Picture, Tour of the Materials Research Institute
- 15:00-16:20 Marco Buongiorno Nardelli (North Texas) and Marco Fornari (Central Michigan) “Hands-on: Phonons”
- 16:20-16:40 Coffee Break
- 16:40-18:30 Marco Buongiorno Nardelli (North Texas) and Marco Fornari (Central Michigan) “Hands-on: Phonons (Continued)”
DAY III: WEDNESDAY, MAY 23, 2018 – COMPUTATIONAL MATERIALS SCREENING
- 08:30-09:50 Marco Fornari (Central Michigan), “High Throughput and Data Mining”
- 09:50-10:10 Coffee Break
- 10:10-12:00 Marco Fornari (Central Michigan), “Hands-on: Automated Calculations with AFLOWπ”
- 12:00-13:30 Lunch
- 13:30-15:00 Poster Session
- 15:00-16:20 Marco Buongiorno Nardelli (North Texas), “Transport and Optical Properties”
- 16:20-16:40 Coffee Break
- 16:40-18:30 Marco Buongiorno Nardelli (North Texas), “Hands-on: Automated Calculations with PAOFLOW”
DAY IV: THURSDAY, MAY 24, 2018 – QUANTUM CHEMISTRY IN CONTINUUM ENVIRONMENTS
- 08:30-09:50 Oliviero Andreussi (North Texas), “Implicit Solvation”
- 09:50-10:10 Coffee Break
- 10:10-12:00 Oliviero Andreussi (North Texas), “Hands-on: Quantum–Continuum Solvation”
- 12:00-13:00 Lunch
- 13:00-14:30 Poster Session
LARGE-SCALE QUANTUM-MECHANICAL SIMULATIONS
- 15:00-16:20 Michele Pavanello (Rutgers), “Quantum Embedding”
- 16:20-16:40 Coffee Break
- 16:40-18:30 Michele Pavanello (Rutgers), “Hands-on: Frozen Density Embedding Models”
DAY V: FRIDAY, MAY 25, 2018 – ELECTRON-PHONON CALCULATIONS
- 08:30-09:50 Roxana Margine (Binghamton), “Electron–Phonon Interactions”
- 09:50-10:10 Coffee Break
- 10:10-12:00 Roxana Margine (Binghamton), “Hands-on: Electron-Phonon Calculations”