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Thursday, Nov. 17: Opening and Introduction |
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09:00-10:30 |
Registration |
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10:30-11:00 |
Opening |
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11:00:12:30 |
Artem R. Oganov |
Computational materials discovery with the USPEX code (PDF) |
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12:30-14:00 |
Lunch Break |
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14:00-15:30 |
Artem R. Oganov or Artem’s group |
How it works: the basics of USPEX (PDF) |
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15:30-16:00 |
Break |
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16:00-17:30 |
Artem R. Oganov or Artem’s group |
How it works: the basics of USPEX |
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Friday, Nov. 18: Ab initio and Machine Learning |
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09:00-10:00 |
Sergey Levchenko |
Data analytics approaches to materials design: Critical role of a descriptor (PDF) |
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10:00-11:00 |
Mehdi Neek-Amal |
Molecular dynamics simulation as a tool for determining physical properties of thermodynamic systems (PDF) |
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11:00-11:30 |
Break |
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11:30-12:30 |
Ali Alavi |
Combining orbital and real-space quantum Monte Carlo methods via the concept of Transcorrelation (online) |
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12:30-14:00 |
Lunch Break |
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14:00-15:30 |
USPEX team |
First steps with USPEX – predicting structure of bulk crystals |
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15:30-16:00 |
Break |
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16:00-17:30 |
USPEX team |
First steps with USPEX – predicting structure of bulk crystals |
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Saturday, Nov. 19: Ab initio and Machine Learning |
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09:00-10:00 |
Stefano de Gironcoli |
A Systematic approach to generating accurate neural network potentials (PDF) |
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10:00-11:00 |
Sergey Levchenko |
First-principles statistical mechanics of surfaces (PDF) |
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11:00-11:30 |
Break |
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11:30-12:30 |
Bohayra Mortazavi |
First-principles multiscale modeling enabled by machine learning (online) |
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12:30-14:00 |
Lunch Break |
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14:00-15:30 |
USPEX team |
Prediction of stable compounds, prediction of nanoparticles and surfaces |
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15:30-16:00 |
Break |
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16:00-17:30 |
USPEX team |
Prediction of stable compounds, prediction of nanoparticles and surfaces |
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17:30-19:30 |
Dinner Break |
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19:30-21:30 |
USPEX team |
Extra computer time with tutors at hand |
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Sunday, Nov. 20: Magnetism |
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09:00-10:00 |
Mojtaba Alaei |
ESpinS: A program for classical Monte-Carlo simulations of spin systems (PDF) |
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10:00-11:00 |
Stefano de Gironcoli |
Recent Advances in the PANNA (Properties from Artificial Neural Network Architectures) (PDF) |
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11:00-11:30 |
Break |
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11:30-12:30 |
Gustav Bihlmayer |
Deriving spin models from density functional theory (online) (PDF) |
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12:30-14:00 |
Lunch Break |
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14:00-15:30 |
Mojtaba Alaei |
ESpinS tutorial |
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15:30-16:00 |
Break and Poster session |
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16:00-17:30 |
USPEX team |
Optimization of physical properties |
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17:30-19:00 |
USPEX team |
Q&A, installation of USPEX |
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Monday, Nov. 21: USPEX theories |
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09:00-10:00 |
Artem R. Oganov |
Chemical properties of the elements as a key to structure, stability, and properties (PDF) |
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10:00-11:00 |
Zahed Allahyari |
Mendelevian search for materials with optimal properties (PDF) |
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11:00-11:30 |
Break |
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11:30-12:30 |
Gustav Bihlmayer |
2D magnetic topological materials - DFT insights (online) (PDF) |
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12:30-12:45 |
The Organizers |
Closing Remarks |