Category Archives: Reports

AB INITIO MODELLING OF ADVANCED MATERIALS (AMM 2019)

Workshop Ab initio Modelling of Advanced Materials (AMM 2019)
10-13 September 2019, Onegin hotel, Ekaterinburg, Russia

From 10th to 13rd September 2019 the second workshop AMM2019 devoted to the recent progress in the development and application of ab-initio based methods of calculation and thermodynamic/kinetic modeling for microstructure and finite-temperature properties of a wide range of materials was held at conference hall of Onegin hotel in Ekaterinburg, Russia. This workshop welcomed 73 participants from 14 countries (including organizers), and 3 staff members. During the workshop, 25 oral talks and 14 key-note lectures were presented. The event was sponsored Psi-k organization, and the Institute of Metal Physics Ural division RAS (Ekaterinburg, Russia).

The purpose of this workshop was to brings together prominent scientists from the area of theoretical modelling to assess the state of the art in applications of the electronic structure theory for the knowledge-based design of advanced materials. Because the AMM2019 workshop was scheduled as a satellite to the international conference on magnetism EASTMAG-2019, the cooperation-promoting atmosphere of the both events were provided. The special topic of AMM2019 was related to problems of magnetism and magnetic materials. The main focus of the AMM2019 was to provide a fruitful framework for development and dissemination of novel ideas and concepts in order to resolve the present challenges in the field and development of new strategy for design of the materials by using combined multi-disciplinary efforts.

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CPMD 2019 “Pushing the Boundaries of Molecular Dynamics”

CECAM-HQ-EPFL, Lausanne, Switzerland
July 22, 2019 – July 24, 2019

CPMD meetings have a tradition stretching back two decades in bringing together a diverse mix of computational scientists working on different aspects of molecular dynamics simulations, combining
aspects of electronic structure theory and statistical sampling methods, as well as state-of-the-art applications ranging from materials science to biophysics.

This edition of the meeting – which marked the 20th anniversary of the first CPMD meeting at Ringberg Castle (Munich) – focused on identifying the most pressing challenges in the field, and on discussing the most promising directions to face such challenges. Given the growing relevance of machine-learning methods in the field of atomic-scale modelling, the topic was given a particular
focus, informed the choice of the speakers and the organization of the program.

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Report: Psi-K / CECAM workshop in Lugano on Electron-phonon coupling

Joint Psi-K / CECAM workshop: Electron-phonon coupling: Computational methods for electronic transport in nanostructures and in bulk materials
Dates: 14-16. October 2019
Location: USI Lugano, Switzerland

During 3 hectic days in October 2019, 25 researchers from different specialties meet in Lugano to discuss and learn about electron-phonon coupling. The purpose of the workshop was explicitly to foster collaboration between researchers in the following fields:

  • Real-life performance of semiconductors and metals, whether it be in one, two, or three dimensions, is often limited by carrier scattering by phonons. The mobility of charge carriers is a key parameter in the semiconductor industry to describe the electrical performance and the movement under applied electric fields. The traditional approach to calculate phonon-limited mobility is based on the Boltzmann transport equation in combination with the effective mass approximation and empirical deformation potentials. In recent years predictive parameter-free mobility calculations have been carried out at the density functional theory (DFT) level for the electron-phonon coupling (EPC).
  • EPC may also lead to a Bose-Einstein condensation of electrons near the Fermi surface as Cooper pairs, resulting in conventional superconductivity at sufficiently low temperatures or high pressures. Also here DFT calculations of EPC have explained the origin of superconductivity in a range of materials and provided quantitative estimates for the critical temperature using Migdal-Eliashberg theory. A recent example includes first-principles theory that revealed how high-pressure hydrogen sulfide is a strongly anharmonic superconductor.
  • In a different context, the introduction of Inelastic Electron Tunneling Spectroscopy have opened up the possibility to study adsorbates and molecular junctions and to characterize inelastic scattering against vibrations down to the single-molecule limit. Ab-initio approaches based on DFT and nonequilibrium Green’s functions (NEGF) have been developed to describe the EPC in such nanoscale junctions and to explain the inelastic transport characteristics.

Continue reading Report: Psi-K / CECAM workshop in Lugano on Electron-phonon coupling

SCIENTIFIC REPORT ON THE 19TH INTERNATIONAL WORKSHOP ON COMPUTATIONAL PHYSICS AND MATERIAL SCIENCE: Total Energy and Force Methods

The “Total Energy” Workshop has been held traditionally in Trieste every two years since 1987.  This year, 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. It has become one of the most popular regular events of the international ab-initio electronic structure community.  This event also has the ambition to reach out to countries where the electronic structure community is not traditionally as strong as in Europe, the USA and Japan, in coherence with the missions of its traditional host institution, the ICTP.

This event took place at the ICTP Leornado Building in the Budinich Hall. The format included 24 (long) oral presentations given by invited speakers and a total of 110 poster presentations. The workshop was attended by a total of 240 participants (including directors and speakers) from 27 countries.

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Report on 24th ETSF Workshop on Electronic Excitations “Light-Matter Interaction and Optical Spectroscopy from Infrared to X-Rays”

24th ETSF Workshop on Electronic Excitations: Light-Matter Interaction and Optical Spectroscopy from Infrared to X-Rays

16 – 20 September 2019

Jena (Germany)

Webpage: http://ws24.pcpm.ucl.ac.be/

Organizers: Claudia Rödl, Gabriele D’Avino, Michiel van Setten, Guido Fratesi, Elena Cannuccia, Carina Faber

Funding and support: Friedrich-Schiller-Universität Jena, Psi-k, Michael Stifel Center Jena, Abbe Center of Photonics Jena, SFB NOA, jenaparadies.de

The 24th ETSF Workshop on Electronic Excitations focused on light-matter interaction and the theoretical description of spectroscopic techniques that nowadays probe electrons, plasmons, excitons, and phonons across different energy and time scales with unprecedented accuracy. A deep physical understanding of the underlying quantum many-body effects is of paramount importance to analyze these experimental observations, extract the wealth of information therein, and ultimately render theoretical simulations predictive.
Continue reading Report on 24th ETSF Workshop on Electronic Excitations “Light-Matter Interaction and Optical Spectroscopy from Infrared to X-Rays”

Report on “ABINIT school on ground state and linear response properties”

Location: Czech Technical University, Prague, Czech Republic

Webpage: http://palata.fzu.cz/abinitschool/index.php?item=home

Dates: 2-9 September 2019.

Organizers: Eric Bousquet (University of Liège), Jiří Hlinka (Institute of Physics, Czech Acad. Sci.), Sabine Koerbel (Trinity College Dublin), Ladislav Kalvoda (Czech Technical University), Marek Paściak (Institute of Physics, Czech Academy of Science), Pavel Márton (Institute of Physics, Czech Academy of Science).

Sponsors: Psi-k Network, Institute of Physics of the Czech Academy of Sciences, University of Liège and Czech Technical University.

The goal of this ABINIT school was to teach the capabilities of the code related to ground state crystal structures (electronic density, structure relaxation, collinear and non-collinear magnetism, polarization from Berry phase, NEB, MD), response to external fields (electric and displacement field, Zeeman magnetic field) and properties obtained from linear response density functional perturbation theory (DFPT: phonons, dielectric constant, elastic and piezoelectric constants, Born effective charges, non-linear electro-optical coefficients, Raman intensities). New postprocessing techniques and tools were also tough (qAgate, Abipy, phonon projections), a preliminary introduction to the MULTIBINIT second-principles code developed aside to ABINIT to perform larger scale MD and parallelization of the code were also given. Continue reading Report on “ABINIT school on ground state and linear response properties”

Fundamental Challenges of Electron-Density-Based Approaches to Time-Dependent Processes and Open Quantum Systems

24.-26. June 2019, ETH Zürich, Switzerland

From 24th to 26th June 2019 the ElDeBaAp workshop took place at ETH Zürich, Switzerland. This workshop gathered experts on DFT, TDDFT, density cumulant theory, Green’s function approaches and density matrix methods to discuss theoretical challenges and open problems of their approaches.

ElDeBaAp group picture

For information about the participants and the discussed topics, please have a look at the workshop website https://eldebaap-workshop.ethz.ch and at the report.

Theory Meets Experiment in Low-Dimensional Structures with Correlated Electrons

This four-day workshop brought together theorists and experimenters who work on strongly correlated nanosystems adsorbed on surfaces, or on strongly correlated electrons in general. The aim of the event was to exchange ideas and discuss perspectives and future directions of characterization and description of strongly correlated nanosystems. The topics of this workshop included:

  • single-atom and single-molecule magnets, magnetic anisotropy
  • transport through nanostructures in and out of the linear-response regime
  • tuning the electronic properties via interaction with external stimuli or with a substrate
  • scanning-probe methods
  • electronic structure theory
  • advanced valence-band and core-level spectroscopies and their interpretation

Report_nano_praha2019

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18th International Conference on Density-Functional Theory and its Applications

22-26 July 2019, Alicante, Spain

The “18th International Conference on Density-Functional Theory and its Applications” was held in Alicante, Spain, in July 2019. It was the next in the great series of biennial meetings, which have taken place in Paris (1995), Vienna (1997), Rome (1999), Madrid (2001), Brussels (2003), Geneva (2005), Amsterdam (2007), Lyon (2009), Athens (2011), Durham (2013), Debrecen (2015), and Tällberg (2017).

DFT constitutes undoubtedly one of the most brilliant quantum theories developed so far, used worldwide and with outstanding applications in many scientific fields. The conference covered all range of topics, from cutting-edge developments to fascinating applications and discoveries, bringing together scientists from all around the world and from many related fields.

The scientific schedule included plenary talks (40′), invited talks (30′), contributed talks (15′), and poster sessions, with contributions to the following broad topics:

  • New developments for exchange-correlation functionals
  • Time-dependent and real-time density-functional theory
  • Application of density-functional theory in condensed matter physics
  • Application of density-functional theory in chemistry
  • Application of density-functional theory in materials science
  • Strongly correlated systems & solids

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