Modern trends in Computational Materials Discovery

MCMD-2022

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It is a joint workshop between the USPEX group and the Physics department of the Isfahan University of Technology (IUT) aiming to train modern computational methods for discovering new materials and predicting material properties. The workshop program contains scientific lectures in the morning sessions and hands-on tutorials in the afternoons. The hands-on sessions are mainly devoted to USPEX, as a pioneering package for material design in the framework of evolutionary algorithms. The scientific lectures would cover the following subjects:

DFT and electronic structure
Machine learning and Data science
Novel material properties
Magnetic materials
Evolutionary algorithm and global optimization
Materials discovery and design

Important Dates:

Deadline online registration	September 30, 2022
Conference dates	November 17-21, 2022

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Invited Speakers

Confirmed Invited Speakers

Mojtaba Alaei, IUT, Iran
Zahed Allahyari, Skoltech, Russia
Gustav Bihlmayer, Forschungszentrum Jülich, Germany
Stefano de Gironcoli, SISSA, Italy
Sergey Levchenko, Skoltech, Russia
Mehdi Neek-Amal, SRTTU, Iran
Artem R. Oganov, Skoltech, Russia
Matthias Scheffler, Fritz-Haber Institute, Germany
Sandro Scandolo, ICTP, Italy
Alexandre Tkatchenko, Uni. of Luxembourg, Luxembourg

Invited Speakers

Registration

Online Registration

registration is closed

Registration

Program

Thursday, Nov. 17: Opening and Introduction
09:00-10:30	Registration
10:30-11:00	Opening
11:00:12:30	Artem R. Oganov	Computational materials discovery with the USPEX code (PDF)
12:30-14:00	Lunch Break
14:00-15:30	Artem R. Oganov or Artem’s group	How it works: the basics of USPEX (PDF)
15:30-16:00	Break
16:00-17:30	Artem R. Oganov or Artem’s group	How it works: the basics of USPEX

Friday, Nov. 18: Ab initio and Machine Learning
09:00-10:00	Sergey Levchenko	Data analytics approaches to materials design: Critical role of a descriptor (PDF)
10:00-11:00	Mehdi Neek-Amal	Molecular dynamics simulation as a tool for determining physical properties of thermodynamic systems (PDF)
11:00-11:30	Break
11:30-12:30	Ali Alavi	Combining orbital and real-space quantum Monte Carlo methods via the concept of Transcorrelation (online)
12:30-14:00	Lunch Break
14:00-15:30	USPEX team	First steps with USPEX – predicting structure of bulk crystals
15:30-16:00	Break
16:00-17:30	USPEX team	First steps with USPEX – predicting structure of bulk crystals

Saturday, Nov. 19: Ab initio and Machine Learning
09:00-10:00	Stefano de Gironcoli	A Systematic approach to generating accurate neural network potentials (PDF)
10:00-11:00	Sergey Levchenko	First-principles statistical mechanics of surfaces (PDF)
11:00-11:30	Break
11:30-12:30	Bohayra Mortazavi	First-principles multiscale modeling enabled by machine learning (online)
12:30-14:00	Lunch Break
14:00-15:30	USPEX team	Prediction of stable compounds, prediction of nanoparticles and surfaces
15:30-16:00	Break
16:00-17:30	USPEX team	Prediction of stable compounds, prediction of nanoparticles and surfaces
17:30-19:30	Dinner Break
19:30-21:30	USPEX team	Extra computer time with tutors at hand

Sunday, Nov. 20: Magnetism
09:00-10:00	Mojtaba Alaei	ESpinS: A program for classical Monte-Carlo simulations of spin systems (PDF)
10:00-11:00	Stefano de Gironcoli	Recent Advances in the PANNA (Properties from Artificial Neural Network Architectures) (PDF)
11:00-11:30	Break
11:30-12:30	Gustav Bihlmayer	Deriving spin models from density functional theory (online) (PDF)
12:30-14:00	Lunch Break
14:00-15:30	Mojtaba Alaei	ESpinS tutorial
15:30-16:00	Break and Poster session
16:00-17:30	USPEX team	Optimization of physical properties
17:30-19:00	USPEX team	Q&A, installation of USPEX

Monday, Nov. 21: USPEX theories
09:00-10:00	Artem R. Oganov	Chemical properties of the elements as a key to structure, stability, and properties (PDF)
10:00-11:00	Zahed Allahyari	Mendelevian search for materials with optimal properties (PDF)
11:00-11:30	Break
11:30-12:30	Gustav Bihlmayer	2D magnetic topological materials - DFT insights (online) (PDF)
12:30-12:45	The Organizers	Closing Remarks

Program

Travel

Address:

Isfahan University of Technology
University Boulevard, Esteghlal Square
841568311, Isfahan, Iran
http://www.iut.ac.ir

Please find the map here:

Map

Arriving by plane

Foreign guests are strongly recommended to choose a direct international flight to the Isfahan airport (Shahid Beheshti International Airport) which usually is operated by Turkish Airlines or some other airlines. From this airport, you can easily take a Taxi to the Isfahan University of Technology. Taxis are available all the time. Unfortunately, domestic flights in Iran might not be bookable from abroad. Hence, if your international flight arrives at Imam Khomeini international airport in Tehran (the capital), then after arrival, you have to book a domestic flight ticket to Isfahan at this airport. The domestic flights are operated in the Mehrabad airport, which is about 50km far from the international airport. If you could book a domestic flight ticket to Isfahan, then please take a Taxi to the Mehrabad airport. Public buses are also operating between the International and domestic airports. In the case of finding no domestic flight, you may take a Taxi to Arjantin (or Beyhaghi) bus terminal. At this terminal, you will find well-equipped and chip buses toward Isfahan almost all the time (from early morning to midnight). It is also possible to take a direct Taxi from the Imam Khomeini international airport to Isfahan.

Intracity transit

The destination of all buses or taxis from Tehran to Isfahan terminate at Kaveh (کاوه) or Soffeh (صفه) terminals. After arriving at one of these terminals, you should find public buses toward the Jomhouri (جمهوری) square. In this square, you will find the bus stop of the Isfahan University of Technology. The buses are operating from this stop toward the university between about 7.00 AM to 21:00 PM. Taxis are also available in these terminals toward the university all the time.

Travel

Cultural Notes

Dress codes

In Iran, the following dress codes should be respected in public areas: Men wear full-length trousers. Usual T-shirts with half sleeves are decent. Women should cover their hair (wearing a headscarf would be enough). Moreover, the whole body should be covered by loose-fitting dresses. Trousers/skirts must be full-length. A rather long tunic with three-quarter sleeves is decent.

Culture

In Iran, based on the domestic Persian culture, men shake hands with men only, and women shake hands with women only. More precisely, a man and a woman that are outside an immediate family do not shake hands with each other. Please note that offering a handshake out of this rule may be rejected by the second party. Moreover, the import, sale, manufacture, and consumption of alcoholic drinks in Iran are strictly forbidden. Penalties can be severe. Homosexual action, adultery, and sex outside of marriage are illegal.

Currency

Please note that using international credit cards is not straightforward in Iran. Therefore, tourists visiting Iran need to have some cash with them. It is highly recommended to take your cash as USD/EUR banknotes and change them in local exchange offices in Iran since they offer better rates than those abroad. For a rough estimate of the cash amount one might need, please note that during workshop days, food and accommodation are provided by the organizers. Moreover, one does not need transportation inside the workshop site. Therefore, excluding expensive souvenirs or traveling a lot, having a few hundred USD/EUR will be enough for managing the whole trip as well as visiting the city.

The national currency in Iran is the Iranian Rial. Currently, in local exchange offices, 1 USD/EUR is changed to about 350.000 Rials. While all Iranian bank notes state Rial, the local people very often use a conventional currency called Toman (1 Toman = 10 Rials). Please feel free to ask sellers/drivers about the currency they are operating based on.

AC power sockets

In Iran, the standard AC power is available in 230 V, 50 Hz. The standard power sockets are of type Schuko (code "CEE 7/3" sockets) (see the picture at right). Please provide yourself with proper adapters if needed.