Magnetic Properties from First Principles

24 Kas 2021 09:00 → 26 Kas 2021 20:20 Europe/Istanbul

In collaboration with Eskisehir Technical University, Bilkent University, and North Dakota University, we organize a three-day short-term school titled "Magnetic Properties from First Principles" between the dates 24-26 November 2021 under the support of TUBITAK. The language of the school will be English.

Our intention is to instruct participants with general knowledge on the determination of Magnetic Properties of Two-Dimensional Materials with Density-Functional Theory calculations. In-class and online attendance options are available. The in-class attendance, which includes hands-on exercise hours, is limited to 20 participants. The number of the total participants will be 100.

The applicants must at least have an undergraduate degree. A certificate of attendance will be given to the participants who followed all the classes properly.

There is no attendance fee.  Registration is required. Zoom meeting details will be sent prior to the event to selected participants after evaluation.

 

The registration is closed.

 

The General Scope of the School is as follows:

1. Introduction to Magnetic 2D Materials

2. Brief Overview of First-Principles Simulations

3. Accurate First-Principles determination of Hubbard U parameters for Magnetic Materials

4. Magnetic Anisotropy and Heisenberg Model

5. Magnetic Transition Temperature with Ising Model

6. Machine Learning approaches for Magnetic Characterization

 

The Scientific Committee

 

Dr. Oğuz Gülseren, Bilkent University

Dr. Ceren Sibel Sayın, Bilkent University

Dr. Sevil Sarıkurt, TÜBİTAK ULAKBİM

Dr. Cem Sevik, Eskişehir Technical University

Dr. Deniz Çakır, North Dakota University

 

24 Kasım Çar

1 Opening of the Workshop and Welcoming Remarks

Konuşmacılar: Dr. Cem Sevik (Eskisehir Technical University)

2 Introduction to Magnetism and Magnetic Materials

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Lecturer: Hitesh Changlani is a theoretical and computational condensed matter physicist. After graduating from Cornell in 2013 and postdoctoral positions at the University of Illinois at Urbana Champaign and Johns Hopkins, Hitesh joined Florida State University and the National High Magnetic Field Laboratory in 2018.

Hitesh is interested in the study of quantum systems of many strongly interacting particles. Broadly, his research interests fall into the following categories:

• Mott insulators and frustrated magnets with a strong emphasis on experimentally relevant materials
• Development and application of novel numerical algorithms for the quantum many-body problem (tensor networks and quantum Monte Carlo)
• Multi-scale modeling of quantum matter with effective Hamiltonians from "density matrix downfolding"
• Physics of dilution and disorder, especially in magnets
• Quantum information and entanglement, mutual information, and density matrix-based metrics.

Konuşmacılar: Dr. Hitesh J. Changlani (Florida State University)

HiteshChanglani_Introduction-to-Magnetism.mp4

Talk1_Magnetism_Workshop_Changlani.pdf

10:30 Coffee Break

3 Introduction to Magnetism and Magnetic Materials

Konuşmacılar: Dr. Hitesh J. Changlani (Florida State University)

Notes_magnetism_school_Turkey_Changlani.pdf

Talk2_Magnetism_Workshop_Changlani.pdf

12:00 Lunch Break

4 Two-Dimensional Materials

Konuşmacılar: Sevil Sarikurt (TÜBİTAK-ULAKBİM)

2d_materials_Presentation_24Nov.pdf

13:45 Coffee Break

5 First Principles Simulations I

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Lecturer: Betül Pamuk has obtained her B.S. (2008) degree from Bilkent University, and M.A. (2011) and Ph.D. (2014) from Stony Brook University. She was a postdoctoral researcher at Sorbonne University (2014–2016) and is currently a research associate at Cornell University working at NSF Materials Innovation Platform, PARADIM, as a staff scientist. She has been working in the field of computational condensed matter physics using first-principles calculations. Her research is focused on understanding the effect of phonons on the atomic and electronic structure.

Konuşmacılar: Dr. Betül Pamuk (Cornell University)

2021DFT-MagneticProp_BP.pdf

BP_DFT_Lecture-I___GMT20211122-184708_Recording_1760x900.mp4

14:45 Coffee Break

6 First Principles Simulations II

Konuşmacılar: Dr. Betül Pamuk (Cornell University)

BP_DFT_Lecture-II___GMT20211122-201730_Recording_1760x900.mp4

15:45 Coffee Break

7 TRUBA e-Infrastructure

Konuşmacılar: Sevil Sarikurt Malcioglu (TÜBİTAK-ULAKBİM)

TRUBA-EuroCC_presentation24Nov.pdf

16:45 Break

8 Tutorial and Discussion Session

Konuşmacılar: Dr. Betül Pamuk (Cornell University)

Hands-onTutorial_DFT_BP.pdf

TRUBA_Hands-onTutorial_DFT_BP.pdf

TRUBA_MPFP_BP.tar

25 Kasım Per

9 Accurate First-Principles determination of Hubbard U parameters for Magnetic Materials

Konuşmacılar: Dr. Ceren Sibel Sayın (Bilkent University)

09:45 Coffee Break

10 Determination of Magnetic Transitions: Monte Carlo

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Lecturer: Dr. Yen Lee Loh is an associate professor in the Department of Physics and Astrophysics at the University of North Dakota.  He obtained a BA (Hons) and MSci in Physical Natural Sciences at Trinity College Cambridge in 2000, and a Ph.D. from the Cavendish Laboratory at Cambridge University in 2005. He held three-year postdoctoral research positions at Purdue University and The Ohio State University.  He joined the faculty at UND in 2011.

Dr. Loh's research focuses on the theory of condensed matter systems, where the mutual interaction of large numbers of particles leads to interesting collective behavior. He is particularly interested in the production and detection of novel phases of strongly correlated fermions and bosons, in mathematical models, materials, and ultracold atomic gases. Magnetism, superconductivity, disorder, quantum criticality, and Coulomb blockade effects are recurring themes in his research.  Dr. Loh is also involved in a systems biology collaboration on computational methods for inferring gene regulatory networks from gene expression time series.

Konuşmacılar: Dr. Yen Lee Loh (University of North Dakota)

MagneticMaterialsLoh.pdf

10:45 Coffee Break

11 Determination of Magnetic Transitions: Monte Carlo

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Lecturer: Dr. Yen Lee Loh is an associate professor in the Department of Physics and Astrophysics at the University of North Dakota.  He obtained a BA (Hons) and MSci in Physical Natural Sciences at Trinity College Cambridge in 2000, and a PhD from the Cavendish Laboratory at Cambridge University in 2005. He held three-year postdoctoral research positions at Purdue University and The Ohio State University.  He joined the faculty at UND in 2011.

Dr. Loh's research focuses on the theory of condensed matter systems, where the mutual interaction of large numbers of particles leads to interesting collective behavior. He is particularly interested in the production and detection of novel phases of strongly correlated fermions and bosons, in mathematical models, materials, and ultracold atomic gases. Magnetism, superconductivity, disorder, quantum criticality, and Coulomb blockade effects are recurring themes in his research.  Dr. Loh is also involved in a systems biology collaboration on computational methods for inferring gene regulatory networks from gene expression time series.

Konuşmacılar: Dr. Yen Lee Loh (University of North Dakota)

CrI3.tgz

Magnetism_YenLeeLoh.pdf

12:00 Lunch Break

12 TB2J

The example files can be found on the GitHub repository: https://github.com/mailhexu/TB2J_tutorial

or downloaded from this link: https://github.com/mailhexu/TB2J_tutorial/archive/refs/heads/main.zip

One can start with the following pages online:

• Online documentation: tb2j.readthedocs.io/en/latest/
• Video tutorials: https://www.youtube.com/channel/UCPbmKE10Wz3orbo4x-g0c9A

If there are questions about TB2J, this is the place to ask:

• Online forum: https://groups.google.com/g/tb2j

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Lecturers:
Matthieu Verstraete is a professor of physics at the University of Liège (since 2009), a Fellow of the American Physical Society and the Young Academy of Europe, and chairman of the steering committee of the European Theoretical Spectroscopy Facility (since 2012). He works on the development of novel theory and open-source software to study the electronic structure of condensed matter, applied to the coupling between electrons, phonons, and spins. He has developed applications in energy materials, thermoelectricity, phase transitions, magnetism, and nanoelectronics, in particular recently on the optical, transport, and vibrational dynamics of 2D materials.

Dr. Xu He received his BSc at Huazhong Univerisity of Science and Technology, and Ph.D. degree in the Institute of Physics, Chinese Academy of Sciences in China. After that he was a postdoc in the University of Liege in Belgium, and then in the Catalan Institute of Nano-science and Nanotechnology in Spain. He is currently a postdoc researcher in the Catholic University of Louvain. His main research interests include the developing of multi-scale simulation methods based on DFT for the simulation of electronic, lattice, and spin properties of materials. He's an active developer of several widely used codes, including Abinit, Multibinit, TB2J, and Siesta.

Konuşmacılar: Dr. Matthieu J Verstraete (Université de Liège), Dr. Xu He (Université de Liége, Catalan Institute of Nanoscience and Nanotechnology)

Example Files

GitHub repository for example files

Online Documentation

Video Tutorials

13:45 Coffee Break

13 Vampire

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Lecturer:

Dr. Sarah Jenkins is a postdoctoral researcher at the University of Duisburg-Essen. Previously, she worked at the University of York as a developer of the Vampire software package for atomistic modelling of magnetic materials. The software package currently has over 350 users worldwide. She has implemented many new features and she is actively contributing to the growth and public engagement of the package. She has two years of software development experience. Her research is focused on computational modeling of magnetic materials at the atomistic scale, focusing on anti-ferromagnetic materials. More recently, she has been working on projects in resevior computing using magnetic materials, 2D materials, and machine learning.

Konuşmacılar: Dr. Sarah Jenkins (University of Duisburg-Essen)

VampireSoftware_SarahJenkins.mov

14:45 Coffee Break

14 ESpinS

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Lecturer: Mojtaba Alaei

Ph.D. Isfahan University of Technology, Sep 2003 - Apr. 2009
Dissertation Topic: “Some faults in common approximations in Density Functional Theory and some solutions for them”
Supervisor: Hadi Akbarzadeh M.S., Condensed matter physics, Isfahan University of Technology, Sep. 2001 - Sep. 2003
Dissertation Topic: “Molecular Dynamic Simulation of β-hairpin”
B.S., Physics, Solid-state, Sharif University of Technology, Tehran, Iran, Sep. 1996 - Sep. 2001

He uses computational material methods such as DFT, Monte Carlo, Genetic algorithm, and Machine learning to predict material properties, especially for magnetic materials.

At the moment, he is an Associate professor at the Isfahan University of Technology, Iran.

Konuşmacılar: Dr. Mojtaba  Alaei (Isfahan University of Technology)

15:45 Coffee Break

15 Spin Dynamics Code: matjes

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Lecturer: Bertrand Dupé completed his PhD thesis on the study of multiferroic materials from 2007 to 2010 at the Structures Properties and Modeling of Solids (SPMS) laboratory at Ecole Centrale de Paris. He then continued his research at the University of Kiel (Germany) and at the Jülich Research Center (Germany) until 2016 where he worked on the link between topology and non-collinear magnetism.

In 2016 he worked as a substitute professor and then in 2017 as a group leader at the University of Mainz.

Since 2019, he is a Researcher FNRS assigned to the Nanomat laboratory at the University of Liege. Within the Q-mat research center, to which Nanomat belongs, he studies via theoretical methods magnetic materials for applications in spintronics and superconductivity.

Konuşmacılar: Dr. Bertrand Dupé (Université de Liège)

16:45 Break

16 Tutorial and Discussion Session

26 Kasım Cum

17 Topological aspects of 2D magnets

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Lecturer: Onur Erten obtained his undergraduate degree from Bilkent University and PhD from Ohio State University. Before joining to Arizona State University as an assistant professor, he worked at Rutgers University and Max Planck Institute for Physics of Complex Systems as a postdoctoral researcher.

Konuşmacılar: Dr. Onur Erten (Arizona State University)

OnurErten_Topological aspects of 2D magnets.mp4

10:30 Coffee Break

18 From spin-orbit interaction to skyrmionics in real materials

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Lecturer: Stefan Blügel is a Full Professor at the Department of Physics of German Excellence University RWTH Aachen and he is the Institute Director of the department Quantum Theory of Materials member of the Peter Grünberg Institute and the Institute for Advanced Simulation.

He studied Physics at the University of Saarbrücken in Germany, at the College of William and Mary in Virginia (US), and at the RWTH Aachen University where he finished his Master degree in physics in 1977, his PhD in Physics in 1988, and his Habilitation in Physics in 1996.
He was a postdoc between 1988 and 1990 with Professor Terakura at the Institute for Solid State Physics at the Tokyo University in Tokyo Japan.

The scientific key-interest of Stefan Blügel lies in the field of Density functional theory in combination with magnetism, spintronics, spin-orbit related phenomena, low-dimensional physics, 2D-materials, and quantum materials. He and his group develop all-electron density functional theory methods for these fields, in particular, the Full-potential Linearized Augmented Plane Wave open-source code FLEUR and also Korringa-Kohn-Rostoker Green function methods. He tries to develop these methods in the direction of exascale and high-throughput computing. He is one of the discoverers of the interface Dzyaloshinskii-Moriya Interaction.

He advised about 77 PhD students, published about 520 papers in refereed journals which have cited about 22000 times. He received several national prizes and a Synergy Grant of the European Research Council.

Konuşmacılar: Dr. Stefan Blügel (Peter Grünberg Institut and Institute for Advanced Simulation)

Stefan_Blugel_From-SpinOrbit-Interactionto-Skyrmionics-in-Real-Materials_part1.mov

Stefan_Blugel_From-SpinOrbit-Interactionto-Skyrmionics-in-Real-Materials_part2.mov

Stefan_Blugel_From-SpinOrbit-Interactionto-Skyrmionics-in-Real-Materials_part3.mov

12:50 Lunch Break

19 Machine Learning Approaches

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Lecturer: Murat Keçeli is an assistant computational scientist at Argonne National Laboratory. He received BS and MS degrees in physics from Bilkent University and a PhD degree in chemical physics from the University of Illinois at Urbana-Champaign. After graduation, he worked as a postdoctoral associate at the Massachusetts Institute of Technology Chemical Engineering department until he joined Argonne in 2014.

Konuşmacılar: Dr. Murat Keçeli (Argonne National Laboratory)

Murat_Keceli_MachineLearningApproaches_part1.mov

Murat_Keceli_MachineLearningApproaches_part2.mov

MuratKeceli_magnetic_211126.pdf

20 Machine Learning Approaches for Magnetic Characterization

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Lecturer: Trevor David Rhone received a liberal arts education from Macalester College in Saint Paul. He pursued his doctoral studies at Columbia University where he did experimental studies of two-dimensional electron systems in the extreme quantum limit using inelastic light scattering. Rhone spent several years at NTT Basic research laboratories in Japan where he received the BRL director award for his research. While working at the National Institute of Materials Science in Tsukuba, Japan, he transitioned to materials informatics – an emerging field combining materials science with machine learning. He continued this work at Harvard University as a postdoctoral prize fellow where he used machine learning tools to search for new 2D magnetic materials.

Rhone is now a member of the faculty at RPI, where his research interests are at the intersection of materials science and AI. His research goals include the discovery of 2D magnetic materials, in addition to creating physical insight into their behavior. He recently received the NSF CAREER award for his research.

Konuşmacılar: Dr. Trevor David Rhone (Rensselaer Polytechnic Institute)

Materials informatics tutorial

Materials Informatics Tutorial-GitHub

ML-2D-Exercises Python Code

Trevor_David_Rhone-MachineLearningApproaches-for-MagneticCharacterization_part1.mov

15:30 Coffee Break

21 Machine Learning Approaches for Magnetic Characterization

Konuşmacılar: Dr. Trevor David Rhone (Rensselaer Polytechnic Institute)

Trevor_David_Rhone-MachineLearningApproaches-for-MagneticCharacterization_part2.mov

16:30 Coffee Break

22 Spin-phonon and spin-lattice coupling

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Lecturer: Turan Birol received his BS and MS degrees in Physics from Middle East Technical University and Koç University respectively. Following a Ph.D. in Physics at Cornell University, completed in 2013, and a postdoctoral appointment at the Rutgers University Condensed Matter Theory Group, he became an assistant professor of Chemical Engineering and Materials Science at the University of Minnesota in 2016.

Konuşmacılar: Dr. Turan Birol (University of Minnesota )

TuranBirol_MagnetismWorkshop_Talk.pdf

TuranBirol_Spin-phonon and spin-lattice coupling.mp4

17:30 Break

23 Tutorial and Discussion Session

24 Closing Remarks