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) →

Organisers Grüning Myrta, Hogan Conor, Marini Andrea, Molina-Sánchez Alejandro, Varsano  Daniele

Short report

The goal of this school, co-funded by CECAM and University of Luxembourg,  was to provide the participants with the theoretical and computational tools to study the excited properties of advanced materials and nanostructures. In the morning, the students followed lectures on the fundamentals of linear response and many-body perturbation theory together with more technical lectures on the implementation of the theory into first-principles approaches.  During the afternoon sessions (and the Friday morning Continue reading Advanced computing of excited state properties in solids and nanostructures with Yambo – CECAM HQ 24-28 April 2017 →