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"