All of the MONDAY, MAY 21st |
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7:00 AM | Registration, Continental Breakfast | Huck Life Sciences Bldg (LFS), Room 004 |
8:00 AM
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Welcome, Jenni Evans and Adri van Duin (Penn State) | |
8:20 AM
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Introductory Remarks, Jorge Sofo and Ismaila Dabo (Penn State) | |
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 |
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 | |
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 | |
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 |
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 | |
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 |