Events related to Electronic Structure

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June 14-18, 2021: First USAfri Workshop

The June USAfrI workshop was held virtually. The talks are viewable on the USAfrica Initiative YouTube Channel.

2022: Second USAfri Workshop

The 2022 plans are for the second USAfrI workshop to be held at Columbia University, and then followed by visits of the Africa-based researchers to institutions around the US. The events will be in concert with the US workshop series "Recent Developments in Electronic Structure" at a date to be determined. (The “Recent Developments” workshop series is typically held in May through early July each year.)

Other Events

Sunday March 14, 2021, USAfri Mini-Workshop

We are hosting our Kickoff USAfrI event: a virtual mini-workshop at the 2021 APS March Meeting, Sunday March 14, 2021, 9AM - 1PM Eastern Daylight Time. The purpose of this workshop is to foster the development of collaborations between US and Africa scientists and students. Developing collaborations is the primary goal of the US- Africa Initiative sponsored by the APS Innovation Fund.

February 23-25, 2021: 20th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods

The “Total Energy” Workshop has been held traditionally in Trieste every two years since 1987.  The Workshop is about recent progress in electronic structure methods and their applications.   The aim is a critical discussion of methods and of possible combinations and challenging applications.

The 2021 Total Energy Workshop will take place online from 2 to 5 pm, Central European Time, to allow participation from many time zones. Beside three plenary talks by Michele Parrinello, Nicola Spaldin, and Alex Zunger, the organizers plan to have 12 contributed talks, to be chosen among the applications, and 2 poster sessions. Deadline for the applications for talks and posters is January 15, for registration February 7. The link to apply is here: http://indico.ictp.it/event/9510/

Archive of Talk Videos and Events

2021-12-02 at 16:00 HRS GMT+2

Title: “Quantum simulations of materials for sustainable energy generation and use”

Presenter: Prof. Giulia GALLI (University of Chicago & Argonne National Laboratory)

Abstract: We discuss recent progress in scoping design rules for so called sustainable materials, namely solids and molecules that are useful to develop sustainable energy sources. We use simulations at the atomistic level, based on the basic laws of quantum mechanics, coupled with various methods rooted in statistical mechanics. We focus on several examples highlighting the successes and open problems of such simulations, in particular oxides for low power electronics and materials for optimal photoelectrodes for water photocatalysis

Bio: Prof. Giulia Galli is the Liew Family Professor of Electronic Structure and Simulations in the Pritzker School of Molecular Engineering and in the Department of Chemistry at the University of Chicago. She also holds a Senior Scientist position at Argonne National Laboratory, where she is the director of the Midwest Integrated Center for Computational Materials.

She is a member of the National Academy of Sciences, the American Academy of Arts and Science, and the International Academy of Quantum Molecular Science, and a Fellow of the American Physical Society and the American Association for the Advancement of Science. Her recognitions include the Theory Award from the Materials Research Society, the David Adler Award in Materials Physics and the Aneesur Rahman Prize for Computational Physics from the American Physical Society, the Feynman Nanotechnology Prize in Theory, the Medal of the Schola Physica Romana and the Tomassoni-Chisesi award from La Sapienza University in Italy.

She is an expert in the development of theoretical and computational methods to predict and engineer material and molecular properties from quantum simulations.

2021-02-11 at 16:00 HRS GMT+2

Title: “X-ray Spectroscopy as a probe of electronic structure”

Presenter: David Prendergast, The Molecular Foundry, Berkeley Lab, USA

Abstract: X-ray spectroscopy is a widely used tool to explore the properties of matter by inducing excitations using high energy photons – typically with hundreds or thousands of electronvolts. From the perspective of electronic structure, it provides access to the nominally inert inner-shell or core electrons of atoms and uses their strong localization to reveal the local electronic properties of the excited atom defined in part by its surroundings – in a molecule, a crystal, a molecular liquid, etc. As such, X-ray spectroscopy is an excellent means of validating electronic structure theory. In this talk, I will describe how one can begin to simulate X-ray spectroscopy using density functional theory (DFT). Surprisingly, this ground-state, mean-field theory can accurately describe excitations of inner-shell electrons… provided that we apply an intuitive approach that leverages its strengths. We will focus primarily on excitations of 1s electrons (so-called K-edge spectroscopy) and X-ray absorption. We will also briefly discuss the potential for expanding this research in many appealing directions (ultrafast science, quantum materials, batteries, …). Ultimately, you should understand how your own (relatively) simple electronic structure calculations can support or define cutting-edge measurements across the world.

Biosketch: David Prendergast is a Senior Staff Scientist and Facility Director for Theory of Nanostructured Materials at the Molecular Foundry, a Department of Energy Nanoscale Science Research Center, at Lawrence Berkeley National Laboratory. He received his Ph.D. in physics from University College Cork in Ireland in 2002 and joined the Foundry as a staff scientist in 2007. In his time at the Foundry, he has developed a remarkably broad multidisciplinary research program, involving X-ray science at the Advanced Light Source, and spanning chemical and materials sciences. David’s research combines first-principles electronic structure theory and molecular dynamics simulations to study energy-relevant processes in complex materials systems at the nanoscale, especially at interfaces, often through direct simulation and interpretation of X-ray spectroscopy experiments.

Registration: Register in advance for this meeting After registering, you will receive a confirmation email containing information about joining the meeting.

2021-02-04 at 16:00 HRS GMT+2

Title: “Spin crossover in iron in Earth"s lower mantle phases”

Presenter: Professor Renata WENTZCOVITCH (Columbia University, USA)

Abstract: Pressure and temperature induced spin-state change in iron in lower mantle minerals is an unusual phenomenon with previously unknown consequences. This class of materials has challenged condensed matter physicists for decades, and high pressure and temperature experiments have offered a wealth of new information about this class of materials problems, which include the insulator to metal transition in Mott systems. In this talk, I will discuss ab initio results and compare them to key experimental data, their implications for fundamental phenomena taking place at the atomic scale, their macroscopic manifestations, and potential geophysical consequences.

Biosketch: Prof. Renata WENTZCOVITCH is also the lead person in the US-Africa Initiative in Electronic Structure. She is an expert in connecting Condensed Matter Physics and Solid Earth Geophysics. In this talk, among other things, she will discuss her computational studies on iron and the behavior of iron in the earth crust.

Registration: Register in advance for this meeting After registering, you will receive a confirmation email containing information about joining the meeting.

November 18-20, 2020

Title: “Joint conferences the African Physical Society (AfPS) and the International Conference and the African Light Source (AfLS) Conference”

AfPS website Topics:Condensed Matter Physics, Material Science, Nanotechonology & Energy Research High Energy Physics, Cosmology, Gravitational Physics; Nuclear & Medical Physics Climate & Atmospheric Physics; Computational Physics; Biological and Medical Physics; Atomic, Molecular and Optical Physics

AfLS2020 website The African Light Source virtual workshop will review the light source based science and further progress the vision of an African Light Source. This conference will cover topics that include Medical Sciences, Heritage Sciences, Geosciences, Environmental sciences, Energy Sciences, Nano Sciences, Materials Sciences, Mineral Sciences, Accelerator and Detector Sciences, Competitive Industry, Capacity Building and Infrastructures. There will also be sessions on the strategy and vision for an African light source.

November 12, 2020

Title: “From first- to second-principles modelling of ferroelectric perovskites : a historical perspective” Thursday, November 12, 2020 at 16:00 HRS Kigali time (GMT+2)

Presenter: Prof. Philippe Ghosez, University of Liège, Belgium

Abstract: Since the early 1990s, many efforts have been devoted to the first-principles modelling of functional oxides from density functional theory. This concerned, at first, bulk compounds and later on included thin films, superlattices and various kinds of heterostructures. Initially restricted to reproduce experimental findings, such calculations progressively became predictive. They were useful to identify and discuss various properties (ferroelectricity, piezoelectricity, multiferroism), and to rationalize their tuning by external constraints. However, such studies were mostly restricted to zero Kelvin and small systems. During the 90’s, Zhong, Vanderbilt and Rabe [1] pioneered the development of so-called “effective Hamiltonians” directly fitted on first-principles data and providing access to the finite temperature properties of ferroelectric perovskites. This method is still very popular nowadays and relies on a projection within a restricted subspace including only the most relevant lattice degrees of freedom. Later, Wojdel et al. [2] generalized the approach in order to include all lattice degrees of freedom while still determining all parameters from first-principles data, in a so-called second-principles framework as recently implemented in MULTIBINIT [3]. Going further, such lattice models also remain compatible with the explicit treatment of additional relevant electronic degrees of freedom [4]. Here, I will first review how the theory and modelling of ferroelectrics has evolved since the early stages, one century ago. Then, through selected examples, I will discuss the new perspectives offered by recent second-principles approaches.

November 5, 2020

Title: “Essential Role of the Minority Sites in Catalysis on Small Nanostructures” Thursday, November 05, 2020 at 16:00 HRS Kigali time (GMT+2) Presenter: Prof. Ali HAIDER, IIT, Delhi

Abstract: In search for a sustainable supply of fuels and chemicals, development of green and renewable processes is desirable for mitigating climate change. Towards fulfilling this goal, design of nanoscale materials with desirable level of catalytic or electrocatalytic properties, essentially holds the key to success. Since the discovery of Au nanoclusters as active centers for CO oxidation, catalysis discussions are intrigued by the reactivity of small size nanoclusters. Prominent among them are transition metal nanoclusters, which are well-known to exhibit size and morphology dependent catalytic properties from quantum confinement at the nanoscale. In this development, ab-initio level theoretical studies have focused on the reactivity of most stable nanocluster structures, as a representative, to understand overall turnover rates in a catalytic cycle. However, this paradigm has shifted a bit by recent theoretical findings, wherein metastable (or minority) structures are evaluated for their contributions in measured reaction rates. A comprehensive method to calculate reaction rates is essential to account for the reactivity of the minority sites. This developing understanding on reaction rates and active sites is serving as a prelude to identify and study heterogeneous catalytic systems, where morphology and size of the nanostructures play an important role in dictating the reaction rates.

October 22, 2020

Talk title: “Machine learning and molecular dynamics” (Zoom Link) Oct 22, 2020 16:00 HRS Kigali Time (GMT+2)

Presenter: Prof. Michele Parrinello

On Oct 22, 2020, we will be having an online Colloquium with the world’s leading expert in atomistic/molecular simulations, Prof. Michele Parrinello. He will be discussing Machine Learning and its applications in Molecular Dynamics (MD) Simulations.

October 15, 2020

Talk title: “Theory & Computation at Work in a Nanoscience Center: Excited States, Machine Learning & X-ray Absorption” (Zoom Link) Thursday, October 15, 2020 at 16:00 Kigali time (GMT+2)

Presenter: Mark S Hybertsen, Center for Functional Nanomaterials, Brookhaven National Laboratory

Abstract: The Center for Functional Nanomaterials operates a broad array of facilities for nanoscience research on behalf of the US Department of Energy. We fulfill our dual mission through internal nanoscience research and by supporting external users who carry out their nanoscience research supported by our staff. I lead the Theory and Computation Group and represent our computational facilities, available for external access. Today, I will briefly introduce our facility and the user program. Then I will introduce some ways in which modern materials theory methods have impact in nanoscience. In particular, I will describe recent pilot projects where theoretical computation of X-ray absorption spectra is utilized to understand material properties revealed by X-ray measurements [1,2]. X-ray spectroscopy is particularly well suited to probe nanostructured materials, including advanced experiments in which those materials can be probed in situ or under operating conditions. It is both atomically specific and it encodes local structure of the surrounding atoms. Our research combines theoretical tools to compute spectra from materials with machine learning approaches to solve the inverse problem of structure inference.

October 13, 2020

Talk title: “How TinyML Could Help Developing Countries” (Zoom Link) October 13 2020 at 16:00 hrs CET Should you not be able to join the Webinar, the Colloquium is also available in live streaming at “http://ictp.it/livestream””; See also http://indico.ictp.it/event/9460/

Biosketch: Pete Warden is Lead of the TensorFlow Mobile/Embedded team at Google. He was senior engineer at Apple and CTO of Jetpac. He is the author of the Data Source and of the TinyML handbooks for O’Reilly.

Abstract: Machine learning on embedded hardware is a new field that’s only beginning to be used in the developed world, but it has some characteristics that may make it particularly appropriate for developing countries. The hardware and software required to train students, advance research, and build products is much cheaper than the equivalents for Cloud ML, and since the devices don’t need reliable network or even mains power connections, they can be deployed almost anywhere. Pete Warden is the Technical Lead of the TensorFlow Micro open source project from Google, and has previously helped projects like Plant Village use on-device deep learning in West Africa. In this talk he’ll introduce some of the possibilities that edge compute opens up for the world outside the West, and will be looking to learn from the audience what problems in their domains it might be applicable to.

October 8, 2020

Talk title: “Defect and dynamic properties of perovskite halides from first principle” (Zoom Link) YouTube video Time: 16:00 HRS Kigali Time (GMT+2)

Speaker: Dr. Maria CHAN, Argonne National Lab, USA

Abstract: Many of you may already know about the Methylammonium lead iodide (CH3NH3PbI3 or, simply, MAPbI3) perovskite material now used in some solar cells. It is one compound in the class of ‘cheap’ lead halide materials which result in solar cells with high (>20%) photon conversion efficiencies (PCEs). Dr. Maria Chan from the Argonne National Lab (ANL) in the US will be discussing her work on this class of materials, including how they apply machine learning methods and first principles quantum mechanics calculations in the study of these compounds. She will also tell us about computational resources that we can apply for at ANL.

September 17, 2020

Talk title: “Perspectives in Quantum Field Theory” (Zoom Link) 17:00 HRS Kigali time (GMT+2)

Speaker: Prof. Steven Weinberg

On Thursday 17 September, 2020, we will be honored to host Prof. Steven Weinberg online at our EAIFR Colloquium. Prof. Weinberg is a Nobel Laureate. He shared the 1979 Nobel Physics Prize with Sheldon Glashow and Abdus Salam (ICTP founder) for their work in unifying the electromagnetic and the weak forces.* You can read more about Prof. Weinberg here: https://www.nobelprize.org/prizes/physics/1979/weinberg/facts/ Prof. Weinberg will be making a presentation on Quantum Field Theory (QFT), a powerful theory that combines Fields, Quantum Mechanics, and Einstein’s theory of special relativity.

August 20, 2020

Talk title: “Accelerating materials discovery through high-throughput ab initio calculations and data mining” (Zoom Link)

Speaker: [Gian-Marco RIGNANESE Université Catholique de Louvain, Belgium](https://perso.uclouvain.be/gian-marco.rignanese/

From the organizers at EAIFR: “Just after the seminar, if you are interested in research in this area, we will discuss with Prof. Gian-Marco on research topics/projects in order to start working together.””

July 16, 2020

Talk title: “NEW FRONTIERS FOR PHYSICS IN AFRICA: From solar cells and light emitting devices to medical physics” (YouTube video)

Prof. Wole SOBOYEJO (Worcester Polytechnic Institute, USA and African University of Science and Technology and Abuja, Federal Capital Territory, Nigeria) will present work on perovskite solar cells, nanoparticles for cancer detection and treatment, and some ways that physicists can contribute to the detection of SARS-CoV-2 (COVID-19 virus)

See also: Int’l Centre for Theoretical Physics YouTube Channel

November 11-15, 2019

The Mini-African School on Electronic Structure Methods and Applications included 27 participants from 8 African countries. The school was held about the ICTP-East African Institute for Fundamental Research, University of Rwanda–Nyarugenge Campus. For details about the school, please see the article in the African Physics Newsletter