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 upcoming 16th International XAFS16 International Conference on X-ray Absorption Fine Structure (www.xafs16.org) will be held in Karlsruhe/Germany, August 23-28, 2015.
A 1-day symposium (organized within the main conference) entitled “Current and future opportunities for X-ray spectroscopies at XFELs”, will provide a broad overview of the current status and challenges for various types of X-ray spectroscopies at the recently operational X-ray Free Electron Laser Facilities (XFELs), including XAFS, non-resonant and resonant XES. The emphasis will be given to ultrafast time-resolved X-ray spectroscopic studies exploiting the unique and unprecedented brightness and ultrashort pulse duration of these 4th generation light sources exploiting both soft and hard X-radiation. It will also highlight the future opportunities for X-ray spectroscopies in the context of the rapidly improving XFEL technology.
We are now in the process of finalizing details of the symposium program and we would like to strongly encourage you to submit abstracts to XAFS16 concerning Session 17: “Spectroscopies at XFEL sources, Time-resolved and ultrafast techniques” (see the following link for a list of all topics for abstract submission: http://www.xafs16.org/26.php).
Both invited/contributed talks will be selected from the abstracts, next to poster presentations. The extended deadline for abstract submission for XAFS16 is in a few days only, March 15th, 2015.
The Workshop on Imaging with Femtosecond Electrons and X-ray pulses (IFEXS) will be held on February 1-3, 2016 at the Savoia Excelsior Palace in Trieste.
The workshop, jointly organized by CNR-IOM within the NFFA-Trieste facility programme and EPFL-Lausanne, aims to discuss the next frontier of ultrafast science regarding the advances of both electrons and photons based techniques with a special focus on the necessary cross-feeding between them.
Emphasis will be put on the complementary aspects of ultrafast electron microscopy and X-FEL based diffractive imaging techniques and on the future perspective of broadening the applicability of these tools by considering X-rays also as a chemically selective photo excitation and combining fs-X-ray beams with fs electron beams in an ad hoc modified Transmission Electron Microscope.
The program will comprise invited keynote lectures and poster presentations.
The workshop is open to all contributions (from theoretical, experimental, and simulation methods).
Deadline for submission of a two page abstract is January 7, 2016. Notification acceptance of poster presentation will be sent by January 13.
Registration is due by January 20, 2016.
Please, be advised that on-site registration will not be admitted.
On the workshop website you will find instructions for registration and abstract submission along with all relevant information about the workshop.
The Workshop Chairs
Regina Ciancio, CNR-IOM Trieste
Fabrizio Carbone, EPFL-Lausann
1st MOLIM Training School (MTS1) “Molecular Potentials and Dynamics: The Starting Journey”, supported by the COST program Molecules in Motion (MOLIM) (http://cost-molim.eu), will be held from March 30 to April 3, 2016, in Curia, Portugal. The scientific program of MTS1 focuses both on experimental and theoretical studies of molecular interactions, collision dynamics, spectroscopy, and related fields. MTS1 involves 11 invited trainers from 8 countries, who were asked to summarize at an introductory post-graduate level the topics of their presentations, with the objective of revealing the basic knowledge for the trainees to understand the current thinking of leading research within their field. It is hoped that their authoritative contributions presented at MTS1 will also appeal to non-specialists through their clear and broad introductions to the field as well as references to the accessible literature. MTS1 will comprise contributions covering a wide range of topics, from electronic and ro-vibrational structure theory of molecules and clusters to dynamics of elastic, inelastic and reactive encounters between atoms, molecules, ions, clusters, and surfaces.
It will also have a section for the trainees to report their own ongoing work via presentation of posters at the end of every day during the TS.
The invited speakers include:
S. Adhikari (Calcutta – India)
J. L. Alonso (Valladolid – Spain)
A. G. Császár (Budapest – Hungary)
R. Fausto (Coimbra – Portugal)
M. Hochlaf (Paris – France)
D. Per Jensen (Wuppertal – Germany)
I. Kleiner (Paris – France)
T. J. Martinez (Stanford – CA, USA)
A. J. C. Varandas (Portugal)
W.-T. Yang (Durham – NC, USA)
G. Zerbi (Milano, Italy)
The number of trainees is limited to 74 according to the following distribution:
30 trainees (with full accommodation and local travelling support from COST)
16 trainees (with partial support from COST; 8 meals)
28 (at maximum) trainees not supported by COST.
Detailed information can be found at http://www.uc.pt/go/molim2016 with pre-registration open. Grant applications and poster submissions will open soon.
Looking forward to see you in Curia
A.J.C. Varandas and R. Fausto
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 two ICPEAC satellite meetings:
- The 25th International Symposium on Ion Atom Collisions (http://atom.curtin.edu.au/isiac)
- International Symposium on (e,2e), Double Photoionization and Related Topics with the 19th International Symposium on Polarization and Correlation in Electronic and Atomic Collisions http://atom.curtin.edu.au/e2epol
still welcome abstract submissions until the end of April. The confirmed invited speakers are available at the respective Scientific Program links.
We look forward to your participation,
Alisher Kadyrov, Chair of ISIAC
Igor Bray, Chair of (e,2e)-pol
The local organizing committee of the Catalan Chemical Society (SCQ) cordially invites you, on behalf of the Division of Computational and Theoretical Chemistry (DCTC) of the European Association of Chemical and Molecular Sciences (EuCheMS), to participate at the 11th European Conference on Theoretical and Computational Chemistry, September 4 – September 7, 2017, in Barcelona.
The conference will reflect recent advances, developments and trends in the field and its impact on related molecular sciences and technology. EuCO-TCC 2017 will provide a unique information and communication platform and will cover a wide range of subjects related to computational chemistry, theoretical chemistry, material sciences, biology and drug design, and from fundamental academic research to industrial applications.
This invitation is addressed to scientists in academia, industry and in governmental institutions. You are all warmly welcomed to share your most recent findings and ideas and to continue the tradition of EuCO-CC conferences (Nancy 1994, Lisbon 1997, Budapest 2000, Assisi 2002, La Londe le Maures 2006, Tale 2006, Venetia 2008, Lund 2010, Sopron 2013, Fulda 2015).
Outstanding keynote speakers will outline recent trends in vary fields of interest. The scientific program will be completed by exhibitors presenting latest methods and applications in the field of computational chemistry.