The tutorial will be organized in 4 theoretical and 5 practical sessions, the latter taking place in the computer lab. The theoretical sessions will be of 4.5 hours and practical sessions will last 4 hours. The school will comprise 3 didactic blocks.
The first block will have an introductory character and will offer an overview of the field. The following block will focus on mono- and multi-configurational electronic structure methods for the description of excited states. The last block will cover dynamics methodologies. (see description below). The school will end with a comprehensive overview (2 hours) of state-of-the-art applications, limitations, suitabilities, future perspectives and challenges of the different static and dynamical approaches described in the school.
1st Block (6 hours): Overview of modern electronic and vibrational photochemistry. Born-Oppenheimer approximation. Ground and excited potential energy surfaces topology and light-matter interaction. Building bridges between experiment and theory: theoretical approaches to simulate steady state and transient absorption spectra. Excited state deactivation processes.
2nd Block (18 hours): Quantum Chemical Calculations of Excited States: Mono- and Multiconfigurational Methods. CASSCF and RASSCF methods. Choice of the active space. Single vs. state-average calculations. Basis sets considerations. Introducing dynamical correlation: the CASPT2 method. CASPT2 problems and solutions. DFT. Runge-Gross theorems. Linear response TDDFT. Propagation of the electronic density. Spectra calculation. Approximation of xc-functionals. This block includes 3 practical sessions of 4 hours each, comprising introductions to MOLCAS and OCTOPUS codes, simulation of absorption spectra and exploration of the topography of potential energy surfaces (location of stationary points and surface crossings).
3rd Block (14 hours): Wave Packet propagations and semiclassical dynamics. Time-evolution operator, propagation. Relaxation method, filtering method. Interaction with an electric field. Correlation functions, spectra and eigenfunctions. Pump-probe spectroscopy and control, including an introduction to optimal control theory and local control. Born-Oppenheimer and Ehrenfest dynamics. Nonadiabatic dynamics, Tully’s surface hopping. This block includes 2 practical sessions of 4 hours each, introducing quantum and semiclassical dynamics techniques.
The tutorial will cover the fundamentals and the practical use of state-of-the-art codes for the calculation of the electronic structure of bulk solids, surfaces, and defects and impurities in solids. This includes applications in thermodynamical properties, phase transitions, temperature and pressure effects, magnetic and spectroscopic properties, and surface properties including reactivity of and at surfaces. The influence of structural vacancies both in bulk and at surfaces will be addressed as an important topic influencing in a significant way the properties of different materials. The chemical reactivity of surfaces will be the subject of one of the lectures of the course, with a full discussion of different aspects of the modelling of the CO oxidation in a Y-doped TiO2 supported gold nanoparticles catalyst. That is, in summary, the content of the main theoretical and practical sessions, grouped into 8 and 4 subjects, respectively.
(Theo-1) Symmetry (Pablo García Fernández)
Summary of basic concepts. Space groups. Tensor quantities. Crystal strain. Bloch theorem. The symmetry of the wavefunction under periodic boundary conditions.
(Theo-2) Electronic structure. (Cristina Díaz)
Cluster and periodic models. Atomistic models. Kohn-Sham equations and DFT methodologies. Electronic structure calculations. Phonons and crystal searching.
(Theo-3) Thermodynamic properties. (Cristina Díaz)
Static models. Equation of state of solids. Phase transitions. Mechanisms and kinetics of phase transitions. Thermal effects.
(Theo-4) Chemical bonding and microscopic approach. (Julia Contreras)
Topologies of scalar fields in crystals. Electron density, electron localization function and reduced density gradient chemical functions. Chemical origin of compresibility. Chemical bonding reconstruction along a phase transition.
(Theo-5) Ab initio simulation of the structure, thermodynamic properties and reactivity in surfaces. (Antonio Márquez)
Computational models in Surface Science. Structure of surfaces: Tasker’s classification of ionic surfaces. Relaxation, rumpling, and reconstruction of surfaces. Surface energies. Surface defects: O vacancies in metal oxides. Adsorption at surfaces. Case studies: organic molecules and transition metal atoms at oxide surfaces. Reactivity at surfaces: organic molecules at simple surfaces. Role of point defects. Case study: CO oxidation on an oxide supported metal catalyst. Case study: highly correlated metal oxides: the case of ceria.
(Theo-6) Ab initio simulation of magnetic and optical properties, and structural instabilities of solids. (Miguel Moreno)
Introduction: Role of impurities in crystalline solids. Impurities in insulators. Localization. What are the calculations useful for? Substitutional Transition Metal Impurities in insulators: Description of states. Study of Model Systems: interatomic distances and colour. The colour of gemstones containing Cr3+. Static Jahn-Teller effect: description. Static Jahn-Teller effect: experimental evidence. Insight into the Jahn-Teller effect. Off centre motion of impurities: evidence and characteristics. Origin of the off centre distortion. Softening around impurities.
(Theo-7) Magnetic interactions in Molecules and Solids: Basic concepts and Spin Hamiltonians (Coen de Graaf)
Spin Hamiltonians. Effective Hamiltonian theory. Magnetism in condensed matter. Spin waves for ferromagnets. Antiferromagnetic lattices. Electron transport. Quantum Chemical approach to solid state magnetism. Four center interactions in cuprates.
(Theo-8) Magnetic anisotropy, Double exchange and spin wave theory (Coen de Graaf)
Registration for the Ultrafast X-Ray Summer School 2016 is now open. UXSS 2016 will take place during June 12-16 at the PULSE institute at SLAC National Accelerator Laboratory. UXSS 2016 is organized in collaboration with the Center for Free Electron Laser Science (CFEL) at DESY in Hamburg, Germany. The summer school is intended to give a comprehensive introduction to the field of ultrafast x-ray science and free electron lasers. The program, directed towards graduate students and post-docs, is highly interdisciplinary and focuses on the latest developments and opportunities in the field. A limited amount of travel support is available. Students interested to apply are requested to send a brief one-page statement describing their background and research interests. For more information visit:
Photochemical reactions have tremendous scientific importance, ranging from photosynthesis to atmospheric reactions, and technologies such as sensors or displays. Due to the intrinsic complexity of photochemical reactions, they remain the least understood type of chemical process. Nonadiabatic dynamics, ultrafast time-scales, quantum effects and conical intersections are known to be important, but a detailed comprehension remains elusive. However, new experimental techniques capable of monitoring photochemical processes in unprecedented detail are appearing. This includes the development of intense-laser techniques, the construction of free-electron lasers such as the XFEL in Europe and the LCLS in the USA, new sources of pulsed electrons, advanced detection techniques, and important advances in theoretical modelling of quantum dynamics. Many of these techniques are developed by research communities not traditionally concerned with photochemistry, but provide an opportunity to shed new light on photochemical dynamics.
The themes for the meeting are:
Electronic and non-adiabatic dynamics
Attosecond processes and X-ray spectroscopy
Vibrational and condensed phase dynamics
Deadline for abstract submission: Dec. 14, 2015
Confirmed speakers include:
Prof. Dan Neumark (Berkeley), Prof. Dwayne Miller (Hamburg), Prof. Fernando Martin (Madrid), Prof. Shaul Mukamel (Irvine), Prof. Albert Stolow (Ottawa), Dr. Yann Mairesse (Bordeaux), Dr. Mike Minitti (SLAC), Prof. Artem Rudenko (Kansas), Prof. Andrew Orr-Ewing (Bristol), Dr. Junko Yano (Lawrence-Berkeley)
A full research paper containing new unpublished results always accompanies oral presentations at Faraday Discussions. The oral/paper abstract should outline current research in progress. Authors of the selected abstracts must then submit a full research paper with a significant amount of new, unpublished work by 11 April 2016. The research papers and a record of the discussion are published in the journal Faraday Discussions (Impact factor 4.606).
If you are not familiar with the format of Faraday Discussions we suggest you visit the conference website (http://tinyurl.com/ouqlfqj). We look forward to your submissions.
Adam Kirrander and Russell Minns on behalf of the Scientific Committee (Jon Marangos, Nina Rohringer, Olga Smirnova, and Peter Weber)
The XLIC WG1&WG2 Expert Meeting “From Ultrafast to Ultraslow Dynamics in Molecules and Clusters” will be held in the Weizmann Institute of Science Israel , from 23th to 25th January 2017.The Meeting is jointly organized by the Local organizing committee, the team of the conference unit of the Weizmann Institute and COST CM1204 Action (XLIC).
The workshop participation is open to everybody.
Scope and Program of the Meeting
Dynamical processes in molecular and cluster systems play an important role in different disciplines of research including atmospheric and interstellar chemistry, biology, nano-science and more. It is appealing to classify different types of dynamics according to their time scale – from attosecond electronic dynamics, femtosecond and picosecond ro-vibrational motion up to typical nanosecond times of spontaneous radiative processes. However, even in small clusters and biomolecules, coupling of many degree’s of freedom can lead to ultra-slow dynamics extending up to millisecond times.
In recent years, experimental techniques for studying these different dynamics have considerably advanced – from the development of ultrafast light sources, including high-order harmonic generation and free electron laser X-ray facilities, as well as highly controlled ion traps and ion storage rings that allow following a slow evolving time evolution of isolated molecular and cluster ions. On the theoretical side, quantum mechanical calculations provide insight regarding short time scales, while statistical models can describe long time dynamics on the ensemble level.
These communities have developed in parallel and often with little interaction with each-other. The goal of this workshop will be to bridge the gap between the different communities towards a full understanding of molecular and cluster dynamics. For example, it will be valuable to understand the role of initial ultrafast electronic and vibrational rearrangement of an isolated system on its slow decay by statistical fragmentation. Does ultrafast dynamics leading to internal conversion influence delayed recurrent fluorescence events? What is the importance of the coherent vibrational motion for long term processes and spectroscopic probes of isolated interstellar environments or biomolecular systems?
We aim at achieving this goal by bringing together leading experts from the different fields: including atto-second science, femto-chemistry, action spectroscopy, ion storage devices, time-dependent quantum mechanics and statistical physics – in order to promote a common language and shared goals. In particular, participants will be asked to highlight the scientific goals and challenges of each field to promote collaborative efforts. We hope that this conference will generate long term collaborations that will advance our understanding of molecular and cluster science across the different time scales.
Abstract Submission Deadline: November 1st, 2016
Registration Deadline: January 5th, 2017
List of invited speakers
Noam Agmon, Hebrew University, Israel
Lars H. Andersen, Aarhus University, Denmark
Itzik Ben-Itzhak, Kansas State University, USA
Valerie Blanchet, CELIA, Bordeaux, France
Anastasia Bochenkova, Moscow State University, Russia
Steen Brondsted Nielsen, Aarhus University, Denmark
Philip Bucksbaum, Stanford, USA
Francesca Calegari, Politecnico Milano, Italy
Lorenz Cederbaum, University of Heidelberg, Germany
Henrik Cederquist, Stockholm University, Sweden
Brett Esry, Kansas State University, USA
Sharly Fleischer, Tel-Aviv University, Israel
Jason Greenwood, Queen’s University Belfast, UK
Christiane Koch, Universität Kassel, Germany
Ronni Kosloff, Hebrew University, Israel
Holger Kreckel, MPI-K Heidelberg, Germany
Stephen Leone, UC Berkeley, USA
Nimrod Moiseyev, Technion, Israel
Edvardas Narevicius, Weizmann Institute, Israel
Daniel Neumark, UC Berkeley USA
Thomas Pfeifer, MPI-K Heidelberg, Germany
Igor Schapiro, Hebrew University, Israel
Haruo Shiromaru, Tokyo Metropolitan University, Japan
Jan. R. R. Verlet, Durham University, UK
Mathias Weber, JILA, Colorado, USA
Roland Wester, Universität Innsbruck , Austria
The 4th XLIC General Meeting (COST Action CM1204) will be held in Prague, Czech Republic, on March 14-16, 2017. It will also host the final XLIC Management Committee (March 14) and the 3rd Young Scientist Forum (YSF).
Deadline for the submission of abstracts is January 31st, 2017. Abstracts should be written in English and uploaded via the online form.
Interested participants must register before February 14th, 2017, by filling the corresponding form. All meeting participants must pay a conference package (including lunch, dinner and coffee) for the days attending the meeting. To proceed with the payment, please, fill, sign and send to email@example.com the following form.
The conference will consist of lectures given by invited speakers, Young Scientist Forum and 2 poster sessions.
NEW: The draft full scientific program, including timetable, talks and list of poster contributions can be downloaded here: XLIC_GM_2017-ScientificProgram (the most updated version should be checked in the meeting website: http://www.jh-inst.cas.cz/xlic2017/programme).
3rd YOUNG SCIENTISTS FORUM:
There shall be a special half-day session with talks given by young researchers (PhD students and post-docs) on March 15. It will include 12 lectures, out of which 6 oral contributions will be chosen by YSF committee based on submitted abstracts. The deadline for abstract submission for YSF was 31st January 2017.
Applicants asking for the talk at YSF are also required to submit a short CV which is to be emailed to firstname.lastname@example.org. Abstracts submitted after the deadline will not be considered for the selection.
For more details see http://www.jh-inst.cas.cz/xlic2017/home and http://www.xlic.eu. You can also contact A. Domaracka (email@example.com).
Selected YSF speakers can ask for financial support from XLIC COST Action.
NEW: The list of young researchers selected to give a talk has been published here: https://xlic.qui.uam.es/?p=3369
Due to all-under-one-roof format of the conference, accommodation is also available: both single and double rooms for the price of 65 EUR/night. To book your room, please, fill, sign and send to firstname.lastname@example.org the following form before February 14th, 2017.
More information can be found in the meeting website: http://www.jh-inst.cas.cz/xlic2017/accommodation
The participation of XLIC MC members and speakers will be supported with Action budget (with the exception of MC Observers coming from IPC Institutions). COST will also fully reimburse those young researchers selected for oral contributions in the Young Scientist Forum and, depending on the budget, we will try to cover also expenses from other young participants.
Participants entitled for reimbursement will receive an official notification before the meeting. We strongly recommend to check the COST rules for reimbursement before incurring any expense in:
- COST Vademecum, page 20-24, and /or
- the instructions on how to fill the Travel Reimbursement Request Form (TRR)
Accommodation and meal expenses will be reimbursed on the basis of flat rates. A reduction on maximum flat rates allowed for this particular meeting has been agreed by XLIC MC. The applicable rates are 100 EUR for accommodation and 20 EUR for meal expenses. For participants staying in cheaper hotels less money can be claimed by requesting the reimbursement for a smaller number of nights/meals.
For travel expenses actual costs can be claimed on the basis of the receipts provided (any restriction applying to travel expenses will be notified to each participant entitled for reimbursement).
Participants selected for reimbursement are kindly asked to keep their expenses as low as possible to ensure a wide distribution of the Action budget.
The submission of claims shall be done after the meeting, but, for any non-regular expense or doubt you may have, please, better ask in advance (email@example.com). E.g. fligths departure/arrivals from/to places other than where the eligible participant is working/residing, extra meals, nights, taxi expenses, etc. shall not be reimbursed if permission is not requested before the meeting.
Please note that claims submitted later than 30 days after the meeting shall not be considered.
The International school on “The Frontiers of Attosecond and Ultrafast X-ray Science” will be held from 19th to 28th March 2017 in Erice, Sicily, Italy.
The primary objective of this new school is to educate the next generation of scientists who will impact the future of attosecond and ultrafast x-ray science. We anticipate that the school will meet on a regular basis every two years and become a foundation for the ultrafast community. Consequently, the main topics of the course are the following: (i) attosecond science and technology, devoted to the generation and application of attosecond pulses to the investigation of electronic dynamics in atoms, molecules, nanostructures and condensed phases; (ii) fundamentals, methods and applications of free electron lasers, synchrotron radiation, ion collisions in atomic and molecular science. Lectures will cover current developments in theory and experiments but are also intended to give the basics of the field.
Please note that, PhD students and post-docs willing to attend the school can apply for scholarships (deadline 30 January 2017). For more details see: http://www.erice-attosecond.it/registration
The school co-organised by XLIC COST Action and sponsored by Politecnico di Milano, Italian Ministry of Education and Scientific Research, Sicilian Regional Parliament, ELI-ALPS and Ettore Majorana Foundation and Centre for Scientific Culture.
Louis Di Mauro, Alicja Domaracka, Mauro Nisoli and Sergio Martellucci
Although computer simulation of the electronic structure and properties of solids began decades ago, only recently the solid state methodologies have become sufficiently reliable that their application has resulted in an increasingly important impact on solid state chemistry and physics. , While a large number of course and tutorials already exists, they are mainly focused on audiences with strong background on solid state physics, and usually devoted to some particular electronic structure code. Far more unusual are the courses designed to teach the solid-state techniques to chemists, thus contributing to eliminate the cultural barriers that still exist between both groups. This school is primarily targeted to PhD students and post docs who are interested or are starting to learning about the application theory methods and techniques to the study of the physics and chemistry of the solid state.
The level of this tutorial corresponds to master or doctorate students in areas of physics and chemistry. After two initial days where the fundamentals of theory of the treatment of the electronic structure of solids will be presented to the students, the remaining of the tutorial will be devoted to the examination of specific and hot areas like characterization of chemical bonding in solids and relationship to macroscopic properties, structure and reactivity at solid surfaces, including layered systems and highly correlated oxides, and magnetic properties. The afternoons will be dedicated to practical hand-on tutorials. Several computational codes are actively being developed, capable of simulating molecules, pure and defective crystals, surface and transport properties, and reactive processes in the bulk and interfaces. Getting familiar with the different codes and their possibilities requires an adequate training that merges theory and practice in substantial amounts.
More info at: https://www.cecam.org/workshop-1553.html
The CECAM workshop entitled ‘Non-adiabatic quantum dynamics: From Theory to Experiments’ (https://www.cecam.org/workshop-0-1638.html) will be held at CECAM HQ in Lausanne, Switzerland from 2nd-6th July 2018.
This workshop aims to consolidate the rapid development in the field of molecular quantum dynamics and increase the synergy between experimentalists and theoreticians in this area. The program features a number of invited presentations from leading theoreticians and experimentalists and will be supplemented by a number of talks selected from submitted abstracts.
We are looking forward to welcoming you to Lausanne.
Tom Penfold on behalf of all of the co-organisers.