Events

Nov
3
Tue
2nd XLIC Young Scientist Forum @ Centrum Hotel
Nov 3 @ 2:00 pm – 8:00 pm

The 3rd XLIC General Meeting will include also the 2nd Young Scientist Forum (YSF) – a special half-day with talks given by young researchers (PhD students and post-docs). The talk format will be 15 minutes + 5 minutes of discussion.

Seven young speakers will be selected by the young scientific committee on the basis of the submitted abstracts. The presenting author should attach also a short CV (including information about education, oral presentations and publications). For YSF talk, an abstract has to be submitted before September 15th, 2015.

Moreover, during the meeting, two special poster sessions are foreseen in order to exchange views and stimulate discussion on research topics, and to support interdisciplinary communication between the researchers. All young researchers participating in the XLIC General Meeting are encouraged to present a talk and/or poster.

The length of the abstract is limited to one A4 page, including figures and tables (see http://xlic.unideb.hu/abstracts).

The selection of young speakers will be announced on September 25th, 2015.

Apr
18
Mon
Static and Dynamic methods for the study of photoinitiated processes @ CECAM-ES (ZCAM)
Apr 18 – Apr 22 all-day
Static and Dynamic methods for the study of photoinitiated processes @ CECAM-ES (ZCAM) | Zaragoza | Aragón | Spain

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.

Registration: http://www.cecam.org/workshop-6-1316.html

Apr
25
Mon
Theoretical Solid State Chemistry: theory, modelling, and simulation @ CECAM-ES (ZCAM)
Apr 25 – Apr 29 all-day
Theoretical Solid State Chemistry: theory, modelling, and simulation @ CECAM-ES (ZCAM) | Zaragoza | Aragón | Spain

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: http://www.cecam.org/workshop-6-1308.html

Aug
29
Mon
2nd XLIC WG1 Meeting – Ultrafast electron dynamics in molecules @ University of Edinburgh
Aug 29 – Aug 30 all-day
2nd XLIC WG1 Meeting - Ultrafast electron dynamics in molecules @ University of Edinburgh | Edinburgh | Scotland | United Kingdom

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.

ACCOMODATION

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

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: olga.smirnova@mbi-berlin.de 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).

Conference venue
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).

OTHER

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.

REGISTRATION

Please, complete the form below to register. The registration deadline is June 5.

No more submissions accepted at this time.
Aug
31
Wed
Faraday Discussions on ‘Ultrafast imaging of photochemical dynamics’
Aug 31 – Sep 2 all-day

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
Structural dynamics
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.

Best regards,
Adam Kirrander and Russell Minns on behalf of the Scientific Committee (Jon Marangos, Nina Rohringer, Olga Smirnova, and Peter Weber)

Mar
14
Tue
4th XLIC General Meeting @ Hotel Pyramida
Mar 14 – Mar 16 all-day
4th XLIC General Meeting @ Hotel Pyramida | Prague | Czech Republic

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).

ABSTRACTS:
Deadline for the submission of abstracts is January 31st, 2017. Abstracts should be written in English and uploaded via the online form.

REGISTRATION:
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 reservation@hotelpyramida.cz the following form.

SCIENTIFIC PROGRAM
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 xlic2017@jh-inst.cas.cz. 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 (domaracka@ganil.fr).
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

ACCOMMODATION:
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 reservation@hotelpyramida.cz the following form before February 14th, 2017.
More information can be found in the meeting website: http://www.jh-inst.cas.cz/xlic2017/accommodation

FINANCIAL SUPPORT:
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:

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).

IMPORTANT:
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 (info@xlic.eu). 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.

Mar
19
Sun
2nd XLIC Training School, Erice (IT) @ ETTORE MAJORANA FOUNDATION AND CENTRE FOR SCIENTIFIC CULTURE
Mar 19 – Mar 28 all-day
2nd XLIC Training School, Erice (IT) @ ETTORE MAJORANA FOUNDATION AND CENTRE FOR SCIENTIFIC CULTURE | Erice | Sicilia | Italy

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.

The organizers,

Louis Di Mauro, Alicja Domaracka, Mauro Nisoli and  Sergio Martellucci

May
21
Mon
CECAM School: New Computational Methods for Attosecond Molecular Processes @ CECAM-ES
May 21 – May 25 all-day
CECAM School: New Computational Methods for Attosecond Molecular Processes @ CECAM-ES | Zaragoza | Aragon | Spain

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

Jul
16
Mon
Symposium in Honour of Otilia Mó and Manuel Yáñez @ Campus Tecnológico Fábrica de Armas
Jul 16 all-day
Jul
17
Tue
ESPA2018 @ Campus Tecnológico Fábrica de Armas
Jul 17 – Jul 19 all-day

The ESPA 2018 (11th Congress on Electronic Structure Principles and Applications) will be held in Toledo, Spain on 17-19 July 2018

ESPA is a series of international conferences covering all aspects of Theoretical Chemistry from methods development to application to different fields.

The Universidad Autónoma de Madrid, Universidad de Castilla la Mancha and APQTC (Asociación para la Promoción de la Química Teórica y Computacional), the organizers of this conference are delighted and honored to host this ESPA conference in the historic city of Toledo, World Heritage Site, during the summer of 2018.

Registration will open in January 15, 2018.

More information here: http://www.espa2018.com