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 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
Molecular reaction dynamics has become an integral part of modern chemistry and is set to become a cornerstone for much of the natural sciences. Molecular reaction dynamics is the study of elementary processes and the means of probing them, understanding them, and controlling them. It can be applied to reactions in solution and to reactions on surfaces, exploring the elementary steps in catalysis. Nowadays chemistry requires a molecular level understanding of the reactivity. Moreover, chemical kinetics in an old discipline (born in 1850) that deals with the rates of chemical reaction and how these rates depend on factors such as concentration and temperature. Although it in principle presents a macroscopic point of view, this can be directly related with the molecular point of view. Thus, kinetic or dynamic Monte Carlo simulations allow us to bridge the gap of many orders of magnitude in length and time scales between the processes on the molecular scale and the macroscopic kinetics.
The present school is open to European master and PhD students and postdocs with interest to understand chemical reactions at molecular level and to apply the theoretical and computational chemistry to this matter. First-year students of the Erasmus+ Master European in Theoretical Chemistry and Molecular Modelling will attend to this school as a part of their mandatory subjects although second-year students of this Master but from the rest of Europe it is expected that can attend too. Last year (2017) we made by first time this school and it was very successful.
The school will cover the principal aspects of the kinetics and dynamics of chemical reactions, centred mainly in the theoretical and computational approaches, although some experimental techniques will also be explained.
Registration deadline: March 9, 2018
More Information at https://www.cecam.org/workshop-1529.html
Photoinitiated processes are not only important for understanding natural phenomena but they also play an undeniable role in the booming fields of renewable energy, material design and medicine. Excited state processes have traditionally been explained from a static point of view, delivering in some cases a biased, incorrect or even incomplete description of the former. The simulation of the dynamics of such processes is therefore fundamental for the quest to understand the chemical and physical mechanisms.
The purpose of this school is to introduce its participants to state-of-the-art methodologies for the simulation of the dynamics of processes in the excited state, following the evolution in time of photoinitiated reactions, one of the priority topics of this call.
The school will be focused in simulating the dynamics of complex molecules. Electronic ab initio or TD-DFT methods would be sketched for obtaining the electronic wavefunctions or densities, that would be afterwards quantum-mechanically propagated. Moreover, several approaches for the treatment of the nuclei will be also provided, from full quantum dynamics to mixed quantum-classical dynamics.
The course is directed at PhD students, and young researchers, beginners in the field, working in theoretical chemistry and molecular physics.
The tutorial will be organized in 6 theoretical and 6 practical sessions, the latter taking place in the computer lab. The theoretical sessions will be of 3 hours and practical sessions will last 3 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.
More information: https://www.cecam.org/workshop-1542.html
The recent development of novel light sources like x-ray free-electron lasers and table-top lasers for high-harmonic generation, which are capable of delivering controllable sequences of intense sub-femtosecond ionizing pulses, has opened the way to monitor and control electron dynamics in atoms and molecules at its natural time scale, the attosecond (Chem. Rev. 2017, DOI: 10.1021/acs.chemrev.6b00453). The description of the coherent superposition of electronic continuum states that the interaction of such pulses with molecules generates goes beyond the capabilities of standard quantum-chemistry packages, which have been designed to describe the lowest bound states. Furthermore, stationary state-based pictures based on lowest-order perturbation theory are, in most cases, inapplicable. The purpose of this school is to introduce state-of-the-art ab-initio, hybrid and TDDFT numerical methods that can cope with ultra-fast dynamics in the electronic continuum of molecules, with an emphasis on unbound states in strong-fields and on the need to go beyond single-active-electron models to properly account for electron correlation. The course is directed to advanced master students, PhD students and young post-doctoral researchers in atomic and molecular physics, theoretical chemistry and applied mathematics, with an interest in developing new software for coherent control of electronic dynamics in systems of chemical interest.
The tutorial will be organized in 5 theoretical sessions and 4 practical sessions in the computer lab. Both theoretical and practical sessions will be of 4 hours. The school comprises four didactic blocks. The first block has an introductory character. It offers an overview of the field and a tutorial on strong field physics. The following three blocks focus on systems of increasing complexity and will be devoted to the description and use of new computational methods for fast time evolution in correlated systems in non-perturbative conditions (see description below). The school will end with a comprehensive overview of state-of-the-art results in attosecond pump-probe and strong field molecular science obtained with ab initio “exact” simulations in small systems, on the one side, and with TD-DFT effective-field simulations, capable of coping with larger systems, on the other side. The future perspectives, challenges and mutual interaction of these two complementary approaches will be discussed.
More information: https://www.cecam.org/workshop-1552.html