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.

The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Theoretical Chemistry Group of the University of Torino, in collaboration with the Computational
Materials Science Group of the Science and Technology Facilities Council (STFC), organized the 2019 MSSC Summer School on the “ab initio modelling of crystalline and defective solids with the CRYSTAL code”.

CRYSTAL is a general-purpose program for the study of periodic solids. It uses a local basis set comprised of Gaussian type functions and can be used to perform calculations at the Hartree-Fock, density functional or global and range-separated hybrid functionals (e.g. B3LYP, HSE06), double hybrid levels of theory. Analytical first derivatives with respect to the nuclear coordinates and cell parameters and analytical derivatives, up to fourth order, with respect to an applied electric field (CPHF/CPKS) are available.

The school provided an overview of the underlying theory and fundamental issues affecting use of the code, with particular emphasis on practical issues in obtaining reliable data efficiently using modern computer hardware.

All information about the school can be found on this website:
http://www.imperial.ac.uk/mssc2019/

Read the full workshop report here: MSSC2019_Psi-k_report
 

Report_TotalEnergy2020

Title: Emerging Technologies in Scientific Data Visualisation
Location: CECAM-IT-SISSA-SNS Node, in Scuola Normale Superiore (Pisa, Italy)
Webpage with list of participants, schedule and abstracts of presentations: https://www.cecam.org/workshop-1586.html

Dates: April 4, 2018 to April 6, 2018
Organizers:

Stefano de Gironcoli (International School for Advanced Studies (SISSA) and CNR-DEMOCRITOS IOM, Trieste, Italy)

Emine Kucukbenli (SISSA, Trieste, Italy)

Giordano Mancini (Scuola Normale Superiore, Pisa, Italy)

Monica Sanna (Scuola Normale Superiore, Pisa, Italy)

State of the art:

Visualisation allows us to tap into high-bandwidth cognitive hierarchies of our brains and allows us to process high densities of information at once. In the field of atomistic and molecular simulations, it is a key element to research: we use ball-and-stick figures to represent the simulation scenarios, graphs to recognize or communicate parametric relationships of equations. The “Big Data” trend gave rise to several projects with vast output of data, many data-driven approaches are being introduced. For instance, a new EU Center of Excellence, “NOMAD”, is established to collect, store and regularize data to build a materials encyclopedia. Continue reading Report on CECAM Workshop: “Emerging Technologies in Scientific Data Visualisation”. →

This workshop held July 9 to 11, 2018, focused on methods that leverage localized, numeric atom-centered orbital (NAO) basis functions, a choice upon which a number of the strongest available electronic structure developments are founded. The workshop brought together key players from the FHI-aims code and related European and international efforts to highlight, discuss, and advance the state of the art of NAO-based modeling of molecules and materials based on the first principles of quantum mechanics. This workshop covered three days and 23 invited talks, covering:

• development of community-based, shared infrastructure projects for electronic structure theory (Garcia, Larsen, Pouillon),
• benchmarking efforts to assess and improve the accuracy of approximations used in electronic structure theory (Al-Hamdani, Goedecker, Liu),
• applications of density functional perturbation theory (Laasner, Raimbault, Shang),
• automation of workflow via machine learning and “big data” efforts (Ghiringhelli, Hoja),
• scalability towards large systems and exascale computational resources (Huhn, Scheurer, Yu),
• numerical algorithms and new methods for NAO-based electronic structure theory (Hermann, Ringe, Rossi), and
• extensions beyond standard Kohn-Sham DFT (Golze, Havu, Michelitsch, Oberhofer, Ren)

Continue reading Report: Workshop on Electronic Structure Theory with Numeric Atom-Centered Basis Functions 2018, July 9-11, Munich →

The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), in collaboration with the Theoretical Chemistry Group of the University of Torino, organised the 2018 MSSC Summer School on the “ab initio modelling of crystalline and defective solids with the CRYSTAL code”.

CRYSTAL is a general-purpose program for the study of periodic solids. It uses a local basis set comprised of Gaussian type functions and can be used to perform calculations at the Hartree-Fock, density functional or global and range-separated hybrid functionals (e.g. B3LYP, HSE06), double hybrid levels of theory. Analytical first derivatives with respect to the nuclear coordinates and cell parameters and analytical derivatives, up to fourth order, with respect to an applied electric field (CPHF/CPKS) are available.

The school provided an overview of the underlying theory and fundamental issues affecting use of the code, with particular emphasis on practical issues in obtaining reliable data efficiently using modern computer hardware.  The capabilities of CRYSTAL was illustrated with hands-on tutorials organized in the afternoon sessions.

All information about the school can be found on this website:
http://www.imperial.ac.uk/mssc2018/

Read the full workshop report here: MSSC2018_Psi-k_report

The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), in collaboration with the Theoretical Chemistry Group of the University of Torino, organised the 2017 MSSC Summer School on the “ab initio modelling of crystalline and defective solids with the CRYSTAL code”.

The school provided an overview of the underlying theory and fundamental issues affecting use of the CRYSTAL code, with particular emphasis on practical issues in obtaining reliable data efficiently using modern computer hardware.

The capabilities of CRYSTAL was illustrated with hands-on tutorials organized in the afternoon sessions.

All information about the school can be found on this website:
http://www.imperial.ac.uk/mssc2017/

Read the full workshop report here: MSSC2017_Psi-k_report

July, 11-13^th 2018, Graz University of Technology, Petersgasse 16,  8010 Graz, Austria

Introduction

In the second week of July, the workshop Interfacing Machine  Learning and Experimental Methods for Surface Structures  (IMPRESS) was held at the TU Graz. The advent of machine learning  methods has drastically changed the way structure determination is  performed, since it facilitates the rational design of (new)  experiments and the analysis of large amounts of data. The target of  the workshop was to bring experimentalists and theorists together,  so that both can learn and benefit from each other’s expertise.  About 50 scientists from Asia, America, and Europe followed the  call, making the workshop, which was sponsored by CECAM and the  Psi-k, a great success.

Continue reading Workshop on Interfacing Machine Learning and Experimental Methods for Surface Structures (IMPRESS) →