Report on Quo vadis Self-Interaction Correction (QVSIC)? September 23-26 2019, Freiberg, Germany

Group photo QVSIC
QVSIC group picture.
Prof. John P. Perdew and Prof. Hannes Jonsson are in the middle of the first row.

Psik funded workshop Quo vadis Self-Interaction Correction (QVSIC)?   September 23-26 2019, Freiberg, Germany

The meeting brought together together senior experts and young researchers from all over the world. The workshop took place in Freiberg, Germany and 27 scientists from 6 countries attended.  The participation of Prof. John P. Perdew, Prof. Hannes Jonsson and Prof. Mark R. Pederson, three researchers who have developed important concepts of self-interaction correction (SIC) within density functional theory was a great experience and an honour for all the participants.

The main topics were:

  • Successes and failures of SIC
  • Real and complex-valued orbitals for SIC
  • Generalizations of SIC
  • Alternative SIC methods

The scientific program contained 3 plenary talks, 15 invited talks and 10 poster presentations. Further details of the workshop can be found online https://indico.physik.tu-freiberg.de/event/1/ or see Report_onQVSIC_meeting2019

Hermes 2018 Summer School in Computational Materials Science and Scientific Communication

Introduction

Hermes 2018 Summer school began with an inspiring introductory lecture from keynote speaker Prof. Adrian Sutton, sharing with us his exciting story of his academic work and personal journey in condensed matter physics and materials science. Prof. Sutton is a fellow of the Royal Society and one of the founders of the Thomas Young Centre for the theory and simulation of materials in London.

Prof. Sutton’s talk discussed the importance of recent developments in materials science and the potential impact of future technological materials on human life. For example, he discussed polymer/plastic technologies, how important plastics have become in our everyday lives, as well as the impact of these technologies on the environment and how we can make a difference as theoretical/computational scientists.

Following the keynote lecture, informal discussions continued over dinner in the beautiful dining halls of the Cumberland Lodge. The evening ended with an informal ice-breaking social mingle, allowing the participants to relax, explore the great Windsor Park and the lodge itself while getting to know each other.

A demanding several days awaited: a series of graduate lectures focusing on the main branches of computational materials science, a series of workshops on those topics (molecular dynamics, density functional theory and finite element modeling), and a seriesof lectures and workshops on science communication, to be put to use in the poster session and presentation competition. Continue reading Hermes 2018 Summer School in Computational Materials Science and Scientific Communication

Pre-proposals call for 2021-22 Psi-k activities

Psi-k is a worldwide network of researchers working on the advancement of first-principles computational materials science. Its mission is to develop fundamental theory, algorithms, and computer codes in order to understand, predict, and design materials properties and functions. Key activities of Psi-k are the organization of conferences, workshops, tutorials and training schools as well as the dissemination of scientific thinking in society [Excerpt from the mission statement at http://psi-k.net/].

In normal years Psi-k typically funds schools (1-2 weeks), workshops (2-3 days), international conferences (2-5 days), and codes/methods tutorials (3 days-1 week), with a focus on electronic-structure methods, developments, and applications. Funding is of the order of 4,000/8,000/12,000 €, depending on size and duration (as a guideline, 30 €/expected participant/day); Psi-k funds around 25-35 activities for every call (see here http://psi-k.net/workshops/ for the 2020-21 activities).

For this call, while we plan to support some of these more traditional activities, we also call for a renewed focus on, attention to and ingenious development of novel models in research sharing, dissemination, teaching, and discussion – the freedom of our Charity allows us to consider less conventional proposals with funding devoted to digital or remote approaches.

We have a two-step application process to simplify and streamline applications, elicit more original proposals, improve planning, and avoid duplication of efforts. The present call for pre-proposals is for events that will take place between 1 April 2021 and 31 March 2022.

Please note: for this year only events that take place in August and September 2021 will NOT be considered for funding to avoid a clash with the rescheduled Psi-k Conference that will take place in Lausanne, 23-27 August 2021.

Pre-proposals should be submitted online by Friday 31 July 2020 (midnight UK time), describing the planned event (download a draft of the form here). Psi-k Working Groups (http://psi-k.net/groups) and Trustees (http://psi-k.net/admin/) will either approve this pre-proposal for full submission, reject it, or suggest a merger between different activities – you are very welcome to contact the relevant Working Group leaders or members beforehand.

Feedback will be provided the week of Monday 21 September 2020. Pre-proposals that have been approved or mergers that have been successfully negotiated will then be invited to submit a full proposal by Friday 30 October 2020. These proposals will then be evaluated and approved – with full or partial funding – or declined at the meeting of the Trustees, Scientific Advisory Committee (http://psi-k.net/scientific-advisory-committee/) and Working Group leaders on Friday 27 November 2020.

The evaluation of the pre-proposals and full proposals will be based on:

  1. the scientific quality of the proposal,
  2. its intellectual inclusiveness and diversity of representatives,
  3. the scientific merit of the organizers, and
  4. appropriateness of budget, while of course
  5. responding to the Psi-k mission statement

SUBMIT YOUR PRE-PROPOSALS HERE.

PSI-K/CECAM Workshop on Ultrafast Physics from Molecules to Nanostructures

Joint Psi-K / CECAM workshop: Ultrafast Physics from Molecules to Nanostructures
Dates: 7-10. October 2019
Location: San Sebastian, Spain

The impressive progress in ultrafast laser technology, ranging from the femtosecond to the attosecond timescale and from the THz to the XUV frequency range, is making possible to probe real-time electronic and nuclear dynamics in atoms, molecules and solids. Fundamental insight can be gained into the primary photoinduced processes in systems with growing level of complexity. The capability of following and steering ultrafast dynamics has tremendous impact in a wide range of applications, from materials science to life sciences.

Clearly, advances in theories and methods inevitably require an intense exchange with the experimental community due to the complexity of the systems and of the measurements. In the last decade the effort in developing predictive and computationally feasible methods has virtually exploded. Ab initio approaches based DFT and nonequilibrium Green’s function (NEGF) have recently made contact with time-resolved experiments in 2D systems and nanostructures. Other ab initio methods based on wavefunctions (e.g., ADCn, CASPTn) or reduced quantities (e.g., TDDFT, NEGF) are opening up high prospects to access the electron-nuclear subfemtosecond dynamics in molecules. Furthermore, accurate real-time numerical methods have been put forward for strongly correlated model systems (e.g., TD- DMFT and DMRG).

The workshop has gathered world-leading experimental, theoretical and computational experts working in the field of electronic and nuclear dynamics in atoms, molecules and solids. These four days have provided a unique cross- fertilization opportunity to advance the current ab-initio state-of-the-art approaches. Several key and crucial questions have been vividly and intensely debated: how to extend the accuracy of ab-initio methods out-of-equilibrium? How to efficiently benefit from the advances in computation facilities to simulate the nonequilibrium dynamics of large molecules, nanostructures and solids? How to translate laser-pulse features (pulse center frequency, bandwidth, duration, fluence, polarization) into boundary conditions and suitable approximations for the computational tools? Can we devise a series of tools and procedures to provide to the community? We have also confronted different theoretical formulations of experimental outcomes, discuss their range of applicability as well as their physical and numerical limitations. For the various approaches we have explored how to include the missing physics and whether this inclusion is numerically feasible.

Organisers:
Giulio Cerullo (PM, Milano)
Hardy Gross (MPI, Halle)
Andrea Marini (CNR, Rome)
Mauro Nisoli (PM, Milano)
Angel Rubio (MPI, Hamburg)
Gianluca Stefanucci (UTV, Rome)

Read the full report here.