June 24: Fundamentals of Density Functional TheorY
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8:30 - 9:00 am
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Breakfast
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9:00 - 9:15 am
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Introductions
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9:15 - 10:30 am
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Live Lecture 1.1
“Basics of DFT, Kohn-Sham (KS) DFT, Density Functionals, and Basis Sets” Instructors: Team Rutgers |
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10:30 - 10:45 am
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Coffee Break
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10:45 am - 12:30 pm
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Tutorial Challenge 1.1
“Orbital-Free DFT Simulations with DFTpy" Instructors: Team Rutgers |
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12:30 -1:30 pm
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Lunch and Networking
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1:30 - 2:45 pm
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Live Lecture 1.2
"Generalized KS, Nonlocal Pseudopotentials and Density Functionals” Instructors: Team Rutgers |
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2:45 - 3:00 pm
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Coffee Break
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3:00 - 5:00 pm
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Tutorial Challenge 1.2
“Simulations with Quantum Espresso in Python (QEpy)” Instructors: Team Rutgers |
June 25: Advanced Functionals, Response, Nonequilibrium
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8:30 - 9:00 am
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Breakfast
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9:00 - 9:45 am
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Live Lecture 2.1
“Next-Generation Density Functionals: Hubbard Corrections and Beyond” Instructor: Iurii Timrov (PSI Zurich) |
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9:45 - 10:30 am
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Tutorial Challenge 2.1
“Using the Hubbard Parameter (HP) Tools of QE” Instructor: Iurii Timrov (PSI Zurich) |
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10:30 - 10:45 am
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Coffee Break
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10:45 - 11:30 am
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Live Lecture 2.2
“Time-Dependent DFT: Real-Time and Linear-Response” Instructor: Team Rutgers |
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11:30 am - 12:15 pm
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Tutorial Challenge 2.2 (cohort A)
"Linear-Response TD-DFT with Turbo-TDDFPT in QE and QEpy" Instructor: Team Rutgers Tutorial Challenge 2.2 (cohort B) "Real-Time TD-DFT with rt-TDDFT in QE, QEpy, and DFTpy" Instructor: Team Rutgers |
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12:15 - 1:30 pm
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Lunch and Networking
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1:30 - 2:30 pm
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Live Lecture 2.3
“Applying and Learning QE for Designing Battery Materials” Instructor: Katie Dahlquist (Schödinger Inc.) |
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2:30 - 3:15 pm
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Live Lecture 2.4
“Lattice Vibrations” Instructor: Team Boise State |
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3:15 - 3:30 pm
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Coffee Break
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3:30 - 5:00 pm
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Tutorial Challenge 2.4
"Vibrations with Phonopy" Projects Setup “Setup and Simulate Your Own System” |
June 26: Embedding DFT and DFT for Electrochemistry
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8:30 - 9:00 am
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Breakfast
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9:00 - 9:45 am
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Live Lecture 3.1
“Quantum Embedding Electronic Structure Methods” Instructor: Team Rutgers |
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9:45 - 10:30 am
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Tutorial Challenge 3.1
“Embedding Simulations with eDFTpy” Instructor: Team Rutgers |
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10:30 - 10:45 am
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Coffee Break
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10:45 - 11:30 am
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Live Lecture 3.2
“DFT Simulations for Material Surfaces” Instructor: Team Boise State |
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11:30 am - 12:15 pm
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Tutorial Challenge 3.2
“Slab Simulations in QE and QEpy” Instructor: Team Boise State |
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12:15 - 1:30 pm
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Lunch and Networking
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1:30 - 2:30 pm
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Live Lecture 3.3
“DFT for Electrochemistry” Instructor: Team Boise State |
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2:30 - 3:15 pm
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Tutorial Challenge 3.3
“The Computational Hydrogen Electrode (CHE) Approach” Instructor: Team Boise State |
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3:15 - 3:30 pm
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Coffee Break
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3:30 - 5:00 pm
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Projects Development
“Apply Today's Techniques to Your Simulations” |
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6:30 pm
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School Dinner
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June 27: Continuum Models in DFT and Electrochemistry
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8:30 - 9:00 am
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Breakfast
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9:00 - 9:45 am
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Live Lecture 4.1
"Continuum Models in DFT Simulations" Instructor: Team Boise State |
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9:45 - 10:30 am
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Tutorial Challenge 4.1
"Simulations with Environ and Envyron" Instructor: Team Boise State |
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10:30 - 10:45 am
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Coffee Break
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10:45 - 11:30 am
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Live Lecture 4.2
"Continuum Models of Electrolyte Solutions" Instructor: Team Boise State |
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11:30 am - 12:15 pm
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Tutorial Challenge 4.2
"Simulating the Diffuse Layer in Environ" Instructor: Team Boise State |
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12:15 - 1:30 pm
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Lunch and Networking
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1:30 - 2:30 pm
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Live Lecture 4.3
"Beyond the CHE" Instructor: Team Boise State |
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2:30 - 3:15 pm
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Tutorial Challenge 4.3
"Gran Potential Simulations in Environ" Instructor: Team Boise State |
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3:15 - 3:30 pm
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Coffee Break
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3:30 - 5:00 pm
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Projects Development
"Apply Today's Techniques to Your Simulations" |
June 28: Discrete Classical and Polarizable Embeddings
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8:30 - 9:00 am
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Breakfast
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9:00 - 9:45 am
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Live Lecture 5.1
"Statistical Sampling via Molecular Dynamic (MD) Simulations" Instructor: Team UCSD |
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9:45 - 10:30 am
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Tutorial Challenge 5.1
"Classical MD Simulations with LAMMPS" Instructor: Team UCSD |
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10:30 - 10:45 am
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Coffee Break
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10:45 - 11:30 am
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Live Lecture 5.2
"Data-Driven Polarizable Force-Fields" Instructor: Team UCSD |
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11:30 - 12:15 pm
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Tutorial Challenge 5.2
"Simulations with MBX and LAMMPS" Instructor: Team UCSD |
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12:15 - 1:30 pm
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Lunch and Networking
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1:30 - 2:30 pm
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Live Lecture 5.3
"Electrochemical MD Simulations" Instructor: Team Boise State |
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2:30 - 3:15 pm
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Tutorial Challenge 5.3
"Constant Charge and Constant Potential Simulations in LAMMPS" Instructor: Team Boise State |
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3:15 - 3:30 pm
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Coffee Break
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3:30 - 4:00 pm
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Concluding Remarks
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