Young Researcher’s Hybrid School on Theory and Simulation in Electrochemical Conversion Processes  – 23-26/05/2023, Paris

State of the Art and Workshop Objectives 

Electrochemical processes are the cornerstone of green chemistry and energy-conversion devices. The accurate modelling of electrocatalytic reactions in the presence of electric fields, in particular, is key to the study of reduction/oxidation processes involved in the synthesis of value-added chemicals, as well as to shedding light on the mechanisms underlying the origin of life (i.e., prebiotic chemistry). The theoretical treatment of electrochemical phenomena is characterised by a high level of complexity. Non-trivial chemistry and electrodynamics are intertwined to form intrinsically multiscale systems, with certain aspects that can be treated only at the atomistic level, while others must be treated as a continuum. From a methodological perspective, the simulation of a system’s dynamics at the atomic scale in the presence of applied potentials benefits from a number of advancements that have brought the modelling of electrode-reactants-electrolyte interactions from a fairly quantitative to a strikingly accurate predictive ability. On the one hand, grand-canonical density functional theory (GC-DFT) methods have been extensively used to simulate the quantum properties of electrochemical interfaces and, due to their ab-initio nature, have proven to be particularly suited for the simulation of electrochemical reactions and the rationalisation of absorption mechanisms. On the other hand, constant-potential molecular dynamics (MD) methods have been used to model complete electrochemical cells under an applied voltage, paving the way to the atomistic simulation of energy-storage devices. Recent advancements in classical density functional theories (c-DFT) make it possible to compute accurate solvation free-energies of electrochemical interfaces and gain new insights on the thermodynamic stability of electrochemical products and reactants. Finally, the modern theory of polarisation and its application to deal with finite electric fields or electric displacement fields have fostered recent advancements in the modelling of metal-electrolyte interactions, allowing for an explicit treatment of the electrolyte while maintaining a quantum-level description of the system. On this front, equivariant and long-range machine-learning methods hold great promise in overcoming the time and length scale limit associated with current ab-initio approaches and predicting the non-local electronic response of the electrochemical interface under applied fields. The event aims at bringing together a multidisciplinary array of leading experts and young researchers working on the theory and simulation of electrochemical conversion processes.  Continue reading Young Researcher’s Hybrid School on Theory and Simulation in Electrochemical Conversion Processes Report →

The school, themed “Ab initio many-body perturbation theory: from equilibrium to time-resolved spectroscopies and nonlinear optics,” took place from May 22nd to May 26th, 2023. The event took place in the captivating setting of Argiletum, located at the heart of Rome’s city centre.  The school was made possible through the sponsorship of the MaX Centre of Excellence — Materials Design at Exascale–, the Italian Cecam-IIT Simul node, and the Psi-k network. It brought together 39 participants from various countries, representing a diverse and inclusive community. The aim of the school was to provide comprehensive training on theoretical and computational methods, with a specific focus on the YAMBO code and its recent advancements. Continue reading Ab initio many-body perturbation theory: from equilibrium to time-resolved spectroscopies and nonlinear optics →

From the 12^th to 17^th of June 2022, the conference on defects in solids for quantum technologies was held in Stockholm, Sweden, at the AlbaNova University Center of Stockholm University. The final scientific program of the conference lasted for five full days, included 34 invited talks, 48 contributed talks, and a poster session with 30 posters, all-in-all having 119 participants from 21 countries. The event was sponsored jointly by the Psi-k organization and  CECAM, and partly funded by the organizing universities of Linköping University and Stockholm University with funds from the Knut and Alice Wallenberg Foundation.

The conference covered the state-of-the-art advances in the study of defects in semiconductors and the quantum properties they exhibit which are favorable for applications in future information, communication, and sensing technology. Considerable effort has been spent to develop a basic unit of quantum information processing (or qubit) from different individual quantum systems, such as single atoms or ions trapped in a crystal lattice, single Josephson superconducting devices, single photons emitted from quantum dots or single photons/spins associated with point defects in semiconductors. Quantum states due to point defect in wide band gap semiconductors may realize single photon sources and quantum bits that can be harnessed in quantum information processing and nanoscale sensor applications at room temperature. The leading contender is the nitrogen-vacancy center in diamond that may be considered as a robust quantum bit. However, the possibility to realize bright single-photon emitters and single spin sources (single defects with spin) in SiC, Si, and hBN have been demonstrated. Researchers face many materials science challenges in fabricating point defect quantum states with favorable intrinsic properties that can be perturbed by other defects either in bulk or at the surface of the devices. First principles theoretical simulations have been demonstrated as an essential tool in understanding the underlying physics of these atomic scale systems as well as in identification of potential new quantum bits and single photon emitters in wide band gap semiconductors. Therefore, tight collaboration of experimental research and atomistic simulations is essential for a rapid progress in the field. Continue reading Conference on Defects in Solids for Quantum Technologies (DSQT2022) →

SCIENTIFIC REPORT ON THE “21ST INTERNATIONAL WORKSHOP ON COMPUTATIONAL PHYSICS AND MATERIALS SCIENCE: TOTAL ENERGY AND FORCE METHODS”

21th Total Energy Workshop, ICTP, Trieste (Italy), 11-13 January 2023

The “Total Energy” Workshop is held traditionally in Trieste every two years, since 1987. It is devoted to recent advances in computational condensed matter physics and materials science, based on realistic calculations of the electronic structure of complex systems. It has become one of the most popular regular events of the international ab-initio electronic-structure community. The 2023 edition confirmed this tradition, with a large number of participants, lively discussions and, furthermore, with a large number of contributed posters. Overview, speakers list, program with the relevant material (Conference Book, abstracts, list of attendees,…) are available on the web page:

https://indico.ictp.it/event/10056/ Continue reading →

From 20th until 24th June 2022 we organised a workshop on the theme of “Error control in first-principles modelling” at the CECAM Headquarters in Lausanne (workshop website). For one week the workshop unified like-minded researchers from a range of communities, including quantum chemistry, materials sciences, scientific computing and mathematics to jointly discuss the determination of errors in atomistic modelling. The main goal was to obtain a cross-community overview of ongoing work and to establish new links between the disciplines.

Amongst others we discussed topics such as: the determination of errors in observables, which are the result of long molecular dynamics simulations, the reliability and efficiency of numerical procedures and how to go beyond benchmarking or convergence studies via a rigorous mathematical understanding of errors. We further explored interactions with the field of uncertainty quantification to link numerical and modeling errors in electronic structure calculations or to understand error propagation in interatomic potentials via statistical inference.

Continue reading CECAM / Psi-k workshop “Error control in first-principles modelling” →

Scientific Report for the workshop “Astrochemistry meets Surface Science: Theoretical Frontiers”

April 5th – 8th 2022

Aarhus Institute of Advanced Studies, Aarhus University, Denmark

Objectives:

The goal of the workshop was to bring closer together the research communities of theoretical Astrochemistry and theoretical (under Earth conditions) Surface Science. These two fields often address very similar questions, while using the exact same techniques and methodologies (e.g. electronic structure methods such as density functional theory, molecular dynamics or kinetic Monte Carlo simulations). And yet, despite these similarities, a noticeable communication gap exists between the two communities. Our multidisciplinary workshop aimed to bridge this gap and help establish new networking and collaboration ties between these fields.

The workshop covered a broad range of topics ranging from surface reaction networks and kinetic models to the characterization of interstellar ices and questions of energy dissipation and heat transport. In parallel to the underlying scientific questions, special focus was placed on theoretical and methodological aspects, as well as computational and numerical tools that are used in either one or both of the fields of astrochemistry and Earth-related surface science.

Continue reading Report for the workshop “Astrochemistry meets Surface Science: Theoretical Frontiers” →