The 1st XLIC Work Group 1 (Ultrafast electron dynamics in molecules) meeting will take place on July 3-4, 2014. It will be co-located with the workshop Free Electron Lasers and Attosecond Sources (http://www.ucl.ac.uk/phys/amopp/atto-fel-conference) at UCL London.
PROGRAM: The WG1 meeting will be organized in a format similar to Faraday discussions.
CALL FOR ABSTRACTS (about 200 words) is closed. They should address discussion points raised by the discussion leaders. Submitted abstracts will serve to organize the sessions, promoting discussions on most challenging aspects of ultrafast laser-matter interaction. The deadline for abstract submission was April 28.
The abstracts should be sent to email@example.com. The name of the files should contain the number of the topic and your name, e.g. “3_smirnova.doc” means the contribution by Olga Smirnova to the topic “High harmonic spectroscopy”.
- Topic 1: XFEL and X-ray spectroscopy: experiment (Discussion leader: Jon Marangos)
- Topic 2: Theory of atoms and molecules under intense short wavelength radiation (Discussion leader: Peter Lambropoulos)
- Topic 3: High harmonic spectroscopy (Discussion leader: Yann Mairesse)
- Topic 4: Time-dependent computational methods for multielectron systems in external fields (Discussion leader: Alejandro Saenz)
- Topic 5: Multielectron ionization & coupled electron-nuclear dynamics (Discussion leader: Agapi Emmanouilidou )
In addition there will be two “Work in groups” sessions:
- Group 1: TDDFT and applications to attosecond spectroscopy
Discussion leaders: Francoise Remacle and Franck Lepine
- Group 2: Electron dynamics in strong IR fields
Discussion leader: Bernard Piraux
The program for each session/topic can be checked following the links above.
BUDGET ACCOMMODATION: Single rooms at UCL dorms are still available for booking either at “Schafer House” for 36.5 pounds per night or at “Ifor Evans” house for 32.5 pounds per night.
Book your room by sending e-mail to Ms Cherril Fontaine firstname.lastname@example.org
WG1 MEETING REGISTRATION (NEW DEADLINE: April 11th, 2014 at midnight):No more submissions accepted at this time.
The International Workshop on Photoionization and Resonant Inelastic X-Ray Scattering (IWP & RIXS 2014) will take place in Erice, Sicily, Italy during 26th August – 1st September, 2014 and will be hosted by the Ettore Majorana Foundation and Centre for Scientific Culture.
The aim of the workshop is to discuss excitation and ionization of a variety of targets by photon impact, as well as the decay of these photoexcited and photoionized species and the use of photon-in¬photon-out techniques. Areas of interest range from atoms to molecules, ions, radicals, clusters, liquids, adsorbates and solids.
A special session will be dedicated to the memory of Prof. Uwe Becker who was initially a chairman of the workshop.
More informations can be found visiting the Conference web site at: http://www.iwp_rixs2014.mlib.cnr.it
The 50th Symposium on Theoretical Chemistry, will take place in Vienna, Austria from September 14-18, 2014.
This year meeting will feature 15 invited speakers, who will present talks spanning from the development of methods in quantum chemistry, in dynamics, or the combination of both, to applications, also for excited states and light-induced processes. Additionally, 24 oral presentations from any field of Theoretical Chemistry will be selected from submissions and posters. Two poster sessions will allow you to interact with theorists from all fields of Theoretical Chemistry. On September 17th, the Hellmann Prize will be awarded to a young theoretical chemist.
The 50th anniversary will be additionally celebrated with two historical lectures. Wilfried Meyer (Kaiserslautern) will highlight the development of Theoretical Chemistry in the last 50 years within the German speaking countries and Klaus Ruedenberg (Iowa) will tell us about the history of Chemistry starting 3000 years ago.
Registration is now open and closes on the 30th of May.
Abstract deadline for oral contributions: 15th June.
Abstract deadline for posters: 15th July.
The number of participants is limited, so we cordially invite you to register as soon as possible. A contingent of affordable rooms have been reserved to facilitate housing in Vienna. September is conference high season and cheap accommodation runs out fast. It is therefore recommended to book early. If you fly with Austrian airlines, a discount of 15% is applied for STC participants.
The European XFEL Users’ Meeting 2015 will be held at DESY Hamburg on 28 – 30 January 2015. The meeting will be organized jointly with the DESY Photon Science Users’ Meeting 2015.
The programme of the meeting and other details, including registration, can be found at www.xfel.eu/2015-users-meeting
We kindly ask you to consider early registration. Please note that the deadline for a poster registration is *15 December 2014*.
We are pleased to announce that we are again able to offer to a limited number of young scientists a financial contribution, depending on distance, towards travel and living expenses. All current PhD students, as well as scientists who obtained their doctoral degree after 1 January 2013 are eligible. We encourage you to forward this information to science graduate students or recent PhD’s who might be interested. Deadline for application is *Thursday, 11 December 2014*.
HOTEL ACCOMMODATION / TOURISM TAX
When booking your hotel accommodation, you should mention that you are a visitor to European XFEL / DESY. Otherwise you might be asked to pay a tourism tax on your hotel bill. A list of hotels can be found on the meeting website.
First XLIC Training School will take place in Zaragoza, at the premises of Z-CAM (http://www.z-cam.es/). It will be organized in two modules of one week each. Attendees can participate in one or both of them.
- Module 1. March 9-13, 2015
Molecular Excited States (Download tentative program)
- Module 2. March 16-20, 2015
New Computational Methods for Attosecond Molecular Processes (Download tentative program)
TRAINING PROGRAM: Contents of the courses and list of trainers can be checked, for each module, in the documents linked above. Nevertheless, interested participants are encouraged to check for updates on each module webpage .
ACCOMMODATION: Local organizers have arranged accommodation for all registered participants in the same hotels (Apartamentos Los Sitios and Apartamentos Los Girasoles), where apartments (multiple occupancy with individual rooms) with a kitchen area are offered during the duration of the schools (arriving on Sunday and leaving on Friday). Participats attending both modules can also stay in the apartment during the weekend.
If you are interested in this option, please, contact local organisers as soon as possible to confirm booking details. Payment should be done directly by each participant before leaving.
MEALS: Lunches during training days will be covered for all participants. Dinner and breakfast will not be included.
FEES: There are no registration fees.
FINANCIAL SUPPORT: XLIC Action will offer grants to partially cover the participation of young researchers involved in the Action. Each participant will receive a notification with information on the amount granted. of grants and amount will depend on the number of requests for funding.
REGISTRATION is now closed. Participants can check the status of their application at CECAM website (separately for each module), using their CECAM account.
REIMBURSEMENT: Each participant should pay his/her own expenses to the Hotel before leaving. Those participants selected for funding will receive a letter indicating the fixed amount granted. After the event, reimbursement will be done subject to the submission of a payment request form and the effective attendance to the school. No receipts will be asked for.
LOCATION: The activities will take place at the R+D Building (BIFI) in the campus of the University of Zaragoza in the north of the city (ZCAM CONFERENCE BUILDING: Campus Río Ebro – Edificio I+D; C/Mariano Esquillor s/n. 50018 Zaragoza)
HOW TO REACH ZARAGOZA: You can arrive in Zaragoza by plane, train, bus and car. If you come from abroad and you land at either Madrid or Barcelona airports, then the train or the bus are usually the best options for the last part of the trip up to Zaragoza.
- By plane: The airport is situated 9 km from the city. At present, there are regular flights to Frankfurt (weekdays), Rome, London, Milan and Lisbon and domestic flights to Madrid and Barcelona. Connections from the airport to the city are by bus and taxi. You can make a flight search in the web sites of the companies that operate with the Zaragoza airport: Iberia, Air Europa, and Ryanair (low cost company).
- By train: Zaragoza has a new railway station (Estación de Delicias), with a high‐speed connection to Madrid and Barcelona (AVE train). The railway station is at the same place as bus and taxi stops, and car rental services. Zaragoza is also connected by train to other major Spanish cities such as Valencia, Granada, Sevilla and Málaga. Timetable information can be obtained at the Spanish Railway Company web site: Renfe.
- By bus: Zaragoza is connected by bus to the main Spanish cities. You can search the routes and timetables in the web site of the Spanish bus company ALSA.
- By car: Zaragoza has an excellent communication network, and is linked to the North of Spain: through a motor way to Bilbao (A‐68) and Barcelona (A‐2), and the Aragón highway connecting to Madrid (N‐II).
The first MOLIM WG3 Meeting (CMST COST Action CM1405) “Algorithm Development and High Performance Computing in Chemistry and Physics 2016” will be held on March 21 and 22, 2016 in Bratislava, Slovakia.
This two-day meeting is aimed at bringing together theoretical and experimental researchers working in high-profile algorithms and high-performance computing to treat efficiently the nuclear motions in molecular systems and at molecule/surface interfaces. The meeting is organized within the COST Action CM1405 “Molecules in Motion” (MOLIM) led by Prof. Attila G. Császár (Action Chair) and Prof. Majdi Hochlaf (Action Vice-Chair). The action’s website is http://cost-molim.eu.
The number of participants is limited to 50 and the early deadline for registration is November 30, 2015.
The invited speakers include:
Chiara Cappelli, Scuola Normale Superiore di Pisa, Italy Klaus von Haeften, University of Leicester, United Kingdom Lauri Halonen, University of Helsinki, Finland Shimshon Kallush, The Hebrew University, Israel Kari Laasonen, Aalto University, Finland Vincent Liegeois, Université de Namur, Belgium Jorge M. C. Marques, Universidade de Coimbra, Portugal Hans-Dieter Meyer, Universität Heidelberg, Germany Alexander O. Mitrushchenkov, Université Paris-Est Marne-la-Vallée, France Antonio Sarsa, Universidad de Cordoba, Spain Nathalie Vaeck, Université Libre de Bruxelles, Belgium Graham Worth, University of Birmingham, United Kingdom
Detailed information can be found at http://web4.umb.sk/molim2016.
Enquiries about the meeting can be directed to the conference e-mail address (email@example.com) or to one of the organizers: Miroslav Medveď (Meeting Chair, Miroslav.Medved@umb.sk), Philippe Carbonniere (Philippe.Carbonniere@univ-pau.fr), María Pilar de Lara-Castells (Pilar.deLara.Castells@csic.es), Miroslav Melicherčík (Miroslav.Melichercik@umb.sk)
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)
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
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.