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:
The 2nd meeting of XLIC WG1 “Ultrafast electron dynamics in molecules” will take place on August 29-30, at the University of Edinburgh. The organizer of the COST WG1 meeting is Dr. Olga Smirnova. The local organizer of the COST WG1 meeting is Dr. Adam Kirrander.
The place for the meeting also allows the COST members to take advantage of the very interesting Faraday Discussions, ‘Ultrafast imaging of photochemical dynamics’ , which will also take place in Edinburgh on August 31-Sept 2, see http://www.rsc.org/ConferencesAndEvents/RSCConferences/FD/Photodynamics-FD2016/index.asp.
If you have not yet taken notice of this Faraday Discussion, please note that the deadline for the Faraday Discussions abstract (poster) submission is June 20.
We have reserved 100 rooms on campus, at the student dorms, for the duration of both the COST and the Faraday Discussions meetings.
To reserve accommodation during the meeting please use the link below: http://www.epay.ed.ac.uk/browse/extra_info.asp?compid=1&modid=2&deptid=24&catid=17&prodid=2265&searchresults=1
On the booking site, if you click on the Package Option tab, you’ll see two room booking options, one for 3 nights at £240 – this is in a nicer room with ensuite bathroom.
This option 2 is a booking for 5 nights (covering both the XLIC and the FD), in less attractive but more affordable rooms with shared bathroom (approx 4-5 rooms per bathroom).
The deadline for room booking is June 1.
Alternative/additional options for accommodation for five days covering both meetings are offered by the FD meeting booking system: http://www.epay.ed.ac.uk/browse/extra_info.asp?compid=1&modid=2&deptid=24&catid=17&prodid=2268&searchresults=1
You can find more options via hotel booking service appointed for the FD : http://www.ellis-salsby.co.uk/forthcoming-events/ultrafast-imaging-of-photochemical-dynamics-faraday-discussion.html
Abstract submission for the WG1 meeting is now open. Submission deadline is June 20.
7 hot topic talks will be selected from all submitted abstracts.
Please send abstracts to: firstname.lastname@example.org and Adam.Kirrander@ed.ac.uk and use the subject line: Edinburgh COST WG1 abstract.
Abstract (poster) submission deadline for the Faraday discussion is June 20.
BRIEF WG1 MEETING PROGRAMME
NEW! Final programme can be downloaded here: 2ndWG1meeting-program
Session 1: “Ultrafast Non-adiabatic dynamics, Surface hopping, solvent effects”.
Discussion leader: V. Engel.
Invited speakers: M. Barbatti, B. Lasorne, F. Santoro
Session 2: “Synchrotrons, ultrafast optical and X-ray absorption spectroscopies”
Discussion leader: V. Averbukh
Invited speakers: O. Travnikova, M.A. Hervé du Penhoat, C. Milne
Session 3: “Time-resolved cluster dynamics”
Discussion leader: T. Fennel
Invited speakers: D. Rolles, M. Krikunova, U. Saalman
Session 4: “Imaging and control of molecular dynamics”
Discussion leader: R. Moshammer
Invited speakers: J. Kuepper, R. Forbes, M. Richter, J. Feist
Session 5: “Multielectron dynamics in external fields: advances in theory”
Discussion leader: E. Suraud
Invited speakers: L. Madsen, A. Scrinzi, H. Bachau, S. Patchkovskii
Session 6: “New trends in attosecond spectroscopy”
Discussion leader: M. Ivanov
Invited speakers: J. Mauritsson, A. Brown, M. Dahlström, F. Lepine
NEW! PRACTICAL INFORMATION
Travel from Edinburgh airport (in order of convenience)
TAXI: Follow signs in the terminal, the taxi rank is located at the bottom of the building across from the terminal. A taxi from the airport to a city centre location should cost about £25-£30 (credit cards are normally accepted, but check with driver).
BUS: Airport busses to the city centre (bus no. 100) are frequent and depart from outside the terminal building. The bus terminates at Waverley Train Station, in the centre of Edinburgh, with a taxi rank close by for onwards travel. A return ticket is £7.50.
TRAM: One can also travel from the airport to the city centre by tram. The trams depart from a station outside the terminal. Make sure to get off at the right stop (for most, this will be the stop closest to Waverly Train Station i.e. St Andrews Square). Note that the tram is slower than the bus. A return ticket is £8.50.
Travel to Pollock Halls, for those who booked the conference accommodation
The easiest way to travel to Pollock Halls is to take the taxi directly from the airport to Pollock Halls. A cheaper alternative is to take an airport bus (see above) to the final stop at Waverley Train Station and then take a taxi to Pollock Halls for approx. £5 (in addition to the airport bus fare).
Please report at the reception at Pollock Halls (open 24/7). The address of the reception is: 18 Holyrood Park Road, EH16 5AY, Edinburgh (note that google maps for some reason places the location marker inside the campus area, when in fact the reception is located near the entrance).
The conference takes place in Lecture Theatre T250 in the Joseph Black Building at the King’s Buildings Campus of University of Edinburgh (see http://www.ed.ac.uk/maps/maps for campus maps). A registration desk inside the entrance of the Joseph Black Building will be open from 08.20 every morning. The address is:
School of Chemistry
Joseph Black Building
King’s Buildings Campus
University of Edinburgh
David Brewster Road
EH9 3FJ Edinburgh
(GOOGLE MAPS: https://goo.gl/maps/GEuDbJod59T2)
For those staying at Pollock Halls, it is a 9 minute taxi ride (approx. £6) or a 26 minute walk (see e.g. Google Maps for directions).
Last but not least, the meeting will occur at the time of the world-famous Edinburgh Theater Festival https://www.edfringe.com/, which many of you might get a chance to enjoy.
Please, complete the form below to register. The registration deadline is June 5.No more submissions accepted at this time.
2nd MOLIM Training School: Advanced technics for molecular spectroscopy and dynamics
The 2nd MOLIM Training School focuses on the recent experimental developments occurred in the field of molecular spectroscopy and reaction dynamics. World-wide experts working in European country will be invited to present the most relevant state-of-the-art techniques and their applications. The trainees will benefit from visits of the brand new laser servers ATTOLAB and CILEX as well as of the synchrotron SOLEIL. By team of 2 to 3 trainees, the students will be involved in a laboratory project hosted in several laboratories of the Paris-Saclay University.
The registration is open to Master students, Ph.D students, post-docs and permanent scientist from all European countries. Affiliation to the COST MOLIM is not required to participate to this school. The school can welcome up to 40 Europeans trainees and 10 more students from Paris region.
The registration deadline is fixed at Feb 24th 2017. Booking of rooms by the Committee will be possible up to Jan. 31st 2017.
Knuth Asmis (Leipzig, D)
Valérie Blanchet (Bordeaux, FR)
Juraj Fedor (Prague, CZ)
Gustavo Garcia (Paris-Saclay, France)
Katharina Kohse-Höinghaus (Bielefeld, D)
Anne Lafosse (ISMO, F)
Franck Lépine (Lyon, FR)
Andrew Orr-Ewing (Bristol, UK)
Katharine Reid (Nothingham, UK)
Claire Vallance (Oxford, UK)
Katalin Varjú (Szeged, HU)
Roland Wester (Innsbruck, AU)
Organizing Comittee :
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 scientific workshop: “Massive Computation for Ultrafast Molecular Breaking” (MACUMB 2017) will be held in the Universidad Autónoma de Madrid (Spain) on 25th and 26th of May 2017.
The scientific program (http://www.macumb.info/programme.html) includes ten invited talks that will be combined with two 3-hours practical sessions in computer rooms. We aim to bring together developers of the state-of-the-art scientific software in the field of quantum chemistry and molecular physics.
Registration is already open and closes on May 15th, 2017. The registration for the meeting is free for all participants.
You can find detailed information at http://www.macumb.info/
Alicia Palacios, Sergio Díaz-Tendero and Jesús González-Vázquez
Departamento de Química, Facultad de Ciencias
Universidad Autónoma de Madrid
Where: CECAM Headquarters, Lausanne, Switzerland
When: June 12-16, 2017
Application deadline: February 28, 2017
This is a singular opportunity for students and postdocs. The school will be very similar to the previous one at IPAM last year (http://www.ipam.ucla.edu/programs/summer-schools/putting-the-theory-back-in-density-functional-theory/) with a similar line-up of excellent lecturers. We also provide limited support for student accommodation.
Last year, at least 30,000 scientific papers reported the results of DFT calculations. Many workshops and schools teach how to run a specific code. The purpose of this school is to teach the theory behind DFT. Lectures will be pedagogical and range from fundamentals to the latest approximations. The school is primarily targeted at junior researchers (Ph.D. students and postdocs) who are currently running DFT calculations and/or developing DFT or are interested in learning more about DFT. Internationally renowned experts in DFT will provide a thorough training in the fundamental theory through lectures and pedagogical research talks that connect themes of the lectures to the lecturers’ own cutting-edge research.
Mel Levy (Tulane University), John Perdew (Temple University), Hardy Gross (Max Planck Institute of Microstructure Physics) Weitao Yang (Duke University) Kieron Burke (University of California, Irvine) Leeor Kronik (Weizmann Institute) Neepa Maitra (Hunter College, CUNY) Adrienn Ruzsinszky (Temple University) Adam Wasserman (Purdue University)
Fill out the application form on the school web site. Submit one letter of recommendation from your academic advisor (via email to email@example.com). Participants are strongly encouraged to present a poster. Applications arriving by February 28, 2017 will receive full consideration.
Attila Cangi (Sandia National Laboratories) Kieron Burke (University of California, Irvine) Hardy Gross (Max Planck Institute of Microstructure Physics)
The European Conference on Lasers and Electro-Optics and the European Quantum Electronics Conference will take place from Sunday 25 June to Thursday 29 June 2017 in Munich (ICM), Germany as part of the World of Photonics Congress and the Laser World of Photonics 2017, the world’s leading laser trade fair.
The Congress will be the largest, most comprehensive and prestigious gathering of optics and photonics scientists and engineers organized in Europe in 2017.
A full list of topics and committees can be viewed on the conference website at http://www.cleoeurope.org/ and we hope you will agree that the high quality of plenary, keynote, tutorial, invited speakers and short courses promises to make this conference unmissable!
The chairs invite you to come to Munich during June 25 – 29, 2017 and participate in Europe’s most exciting photonics and quantum electronics event. The historical and cultural atmosphere of Munich in June also provides a perfect environment for scientific and professional networking and is a tremendous source of scientific inspiration.
Contributed papers can now be sent on line via https://sciconf.org/cee2017/submit.
Please remember the deadline for the submissions: Thursday January 19, 2017, 23:59 CET.
Submissions should consist of a 35-word abstract and a single A4 page summary in pdf format.
Conference topics cover a very wide spectrum of technical areas including laser development, new optical materials, nonlinear optics and nonlinear dynamics, ultrafast phenomena, telecommunications technologies, atom and quantum optics, quantum information, precision metrology, fibre optics, optical sensing, photonic crystals, nanophotonics and metamaterials etc. A particular highlight of the 2017 programme will be a series of special symposia surveying recent advances in the following emerging areas of:
- Free Electron Lasers and Applications
- Advanced Microscopy and Nanoscopy
- Photonics in Cancer Detection and Therapy
- Optics of Topological Insulators
- Perovskite Optoelectronics
More details can be found at http://www.cleoeurope.org/
The conference is organised by the European Physical Society and its Quantum Electronics and Optics Division (QEOD), in cooperation with the IEEE Photonics Society and the Optical Society (OSA).
The CLEO®/Europe-EQEC conference series provides a unique European forum, offering informative reviews and discussing recent advances covering a wide spectrum of topics, from fundamental light-matter interactions and new sources of coherent light, to technology development, systems engineering and applications in industry and applied science.
We are looking forward to seeing you in Munich!
Giulio Cerullo, Politecnico di Milano, Italy
Valerio Pruneri, ICFO-The Institute of Photonic Sciences & ICREA, Spain
CLEO®/Europe General Chairs
Thorsten Ackemann, University of Strathclyde, United Kingdom
Christine Silberhorn, Universität Paderborn, Germany
EQEC General Chairs
Jörg Schreiber, Ludwig-Maximilians-Universität and Max Planck Institute for Quantum Optics, Garching, Germany CLEO®/Europe-EQEC Local Chair
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.