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.
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.
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.
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”→
The Young Researchers’ Meeting (YRM) of the European Theoretical Spectroscopy Facility (ETSF) is an annual meeting of the first stage researchers (MSc and PhD students and Postdoctoral researchers) who work on the novel theoretical and computational approaches to study electronic and optical properties of materials.
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.
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
electronic structure theory
advanced valence-band and core-level spectroscopies and their interpretation
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
*** FINAL CALL*** There are only 2 days remaining to submit your funding pre-proposals for workshops between 1 April 2020 and 31 March 2021. The deadline for pre-proposals is this Friday, 30 August!
Herewith we solicit for proposals for activities in the field of electronic-structure theory and calculations to be held between 1 April 2020 and 31 March 2021, to be funded (in full/partially) by the Psi-k Network and Charity.
Please note: for this year only events that take place between mid-August and mid-October 2020 will NOT be considered for funding to avoid a clash with the Psi-k Conference that will take place in Lausanne, September 2020.
Psi-k has introduced a two-step application process, to improve planning and avoid duplication of efforts.