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All of the MONDAY, MAY 21st |
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| 7:00 AM | Registration, Continental Breakfast | Huck Life Sciences Bldg (LFS), Room 004 |
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8:00 AM
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Welcome, Jenni Evans and Adri van Duin (Penn State) | |
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8:20 AM
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Introductory Remarks, Jorge Sofo and Ismaila Dabo (Penn State) | |
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FUNDAMENTALS OF DENSITY - FUNCTIONAL THEORY
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8:30 AM
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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 |
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ELECTRONIC STRUCTURE AND EQUILIBRIUM GEOMETRIES
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| 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 | |
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TUESDAY, MAY 22nd |
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| 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” |
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| 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” |
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| 4:20 PM | Coffee Break | |
| 4:40 PM | Marco Buongiorno Nardelli (North Texas) and Marco Fornari (Central Michigan) “Hands-on: Phonons (Continued)” |
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| 6:30 PM | Session Ends | |
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WEDNESDAY, MAY 23rd |
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| 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 |
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THURSDAY, MAY 24th |
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| 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 | |
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FRIDAY, MAY 25th |
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| 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 | |
