Events

Apr
4
Mon
2nd WG3 meeting “Control of chemical reactivity” @ Queen’s University Belfast
Apr 4 – Apr 5 all-day
2nd WG3 meeting "Control of chemical reactivity" @ Queen’s University Belfast | Belfast | Northern Ireland | United Kingdom

The 2nd COST XLIC Working Group 3 Meeting –  Control of Chemical Reactivity will be held at Queen’s University Belfast, on 4th – 5th April 2016.

Scope of the meeting:
The topic of interest of the XLIC Working Group 3 (WG3) is to control the reactivity of highly excited and/or ionized molecules through pump-probe techniques and High Harmonic spectroscopy, i.e., to control electron transfer, isomerization and dissociation with attosecond temporal and sub-Angstrom spatial resolution.
Specific areas addressed by the WG are:
* Development and application of optimal control theory (OCT)
* Use of time-resolved pump-probe techniques to control process relevant to atmospheric chemistry or biomolecules
* Development and use of current theories to treat the dynamics of pump-probe experiments
* Study of the response of molecular systems irradiated by strong fields

Meeting Details:
The 2nd WG3 meeting will be hosted by Queen’s University Belfast over two full days (4th-5th April 2016) with contributions from invited speakers and young scientists, including a poster session.

The meeting will be held in the Department of Physics and Astronomy at Queen’s University Belfast. The University is about 15 minutes walk from the City Centre and there are a number hotels in the area. While there are direct flights from European cities to Belfast International Airport (Paris, Vienna, Prague, Pisa, Geneva, Amsterdam, Barcelona, Krakow, Nice, Split), Dublin is accessible from many more cities and there is a regular bus connection to Belfast (2 hours).

Delegates should arrive on Sun 3rd April and leave on Wed 6th April. To register, and for more information, including accommodation, see the conference webpage – http://go.qub.ac.uk/XLIC-WG3.

Registration and poster abstract deadline: 1 March 2016
Early career researchers are particularly encouraged to attend the meeting and present their latest results.

Conference programme:
Click the link to download a copy of the program.

Support to participants:
Invited speakers (and some selected participants) who had received an invitation to be reimbursed, can claim their travel and subsistence expenses in accordance to COST rules.
Participants are advised to check COST Vademecum (pages 20-24) before incurring on any expense and to take into account that the flat rate for accomodation has been reduced to 100 EUR.
In particular, please:
– check the supporting documents you should provide in case you are travelling to and from countries other than that where the approved meeting is being held and the country where you are residing. A proper justification and all the documents detailed in page 22 of COST Vademecum should be provided when sending the claim. If not, the claim will be rejected.
– take note on the current definition on Local transport expenses on page 24 of COST Vademecum: now, you should provide tickets/invoices for any trip occurring within the same country if the claim exceeds 25 EUR.

Local Organising Committee:
Jason Greenwood (QUB) (j.greenwood@qub.ac.uk)
Graham Worth (Birmingham) (g.a.worth@bham.ac.uk)
Daniel Dundas (QUB) (d.dundas@qub.ac.uk)
Hugo van der Hart (QUB) (h.vanderhart@qub.ac.uk)

May
14
Sun
CECAM School: Quantum and Mixed Quantum Classical Dynamics in photochemistry @ CECAM HQ
May 14 – May 18 all-day
CECAM School: Quantum and Mixed Quantum Classical Dynamics in photochemistry @ CECAM HQ | Lausanne | Vaud | Switzerland

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.

More information at: https://www.cecam.org/workshop-1542.html

Jun
6
Tue
CECAM workshop Seeking synergy between dynamics and statistics for non-equilibrium quantum processes
Jun 6 – Jun 9 all-day

The CECAM workshop Seeking synergy between dynamics and statistics for non-equilibrium quantum processes will be held in Paris in June 6th-9th.

One of the major difficulties in achieving an accurate theoretical descriptions of non-equilibrium processes in quantum mechanical systems is framed by the desire to provide a representation of the system of interest that is as realistic as possible, in a manner that is computationally tractable. The coupling of electronic and nuclear motion involving excited states, the quantum nature of the nuclear degrees of freedom, and the application of time-dependent driving forces, are just few examples of the effects that must be addressed in order to simulate these processes. Each of these effects poses unique challenges to theoretical progress. A number of exact and approximate quantum dynamics techniques are being developed and refined in order to provide algorithms that respond to the demand for a balance between computational efficiency and physical accuracy. Currently available techniques are typically based upon two different, but equivalent, formulations of many-body quantum mechanics, the wave function approach or the density matrix picture.

The proposed workshop aims to bring together the two principal molecular quantum dynamics communities (wave-function methods and density matrix approaches). The scope is threefold, (i) to identify and explore common goals and obstacles, (ii) help in fostering new ideas to connect these approaches, and bridge the apparent gap between approximate dynamical and statistical descriptions, (iii) identify possible routes to extend dynamics approaches to the domain of statistics.

At the workshop, experts are asked to uncover the fundamental details of the methods in pedagogical lectures. These lectures will be followed by extensive discussions, during which contributed speakers and participants are welcome to put forth some of their doubts and problems in the relation between dynamics and statistics.

Further information can be at:          https://www.cecam.org/workshop-1483.html

Preliminary invited speakers are:

Nandini Ananth (Cornell University, USA) Sara Bonella (CECAM, Switzerland) Irene Burghardt (Goethe University, Germany) Eitan Geva (University of Michigan, USA) E. K. U. Gross (Max-Planck Institute of Microstructure Physics, Germany) Raymond Kapral (University of Toronto, Canada) Dvira Segal (University of Toronto, Canada) Jeremy Richardson (ETH Zurich, Switzerland) Graham Worth (University College London, UK)

Jun
12
Mon
CECAM DFT School, June 12-16, 2017, Lausanne @ CECAM Headquarters
Jun 12 – Jun 16 all-day

Where: CECAM Headquarters, Lausanne, Switzerland
When: June 12-16, 2017
https://www.cecam.org/workshop-1326.html
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.

Scientific overview:

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.

Confirmed speakers:

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)

Application:

Fill out the application form on the school web site. Submit one letter of recommendation from your academic advisor (via email to acangi@mpi-halle.mpg.de). Participants are strongly encouraged to present a poster. Applications arriving by February 28, 2017 will receive full consideration.

Organizing Committee:

Attila Cangi (Sandia National Laboratories) Kieron Burke (University of California, Irvine) Hardy Gross (Max Planck Institute of Microstructure Physics)

Sep
4
Mon
11EUCO-TCC @ Institut d’Estudis Catalans (Institute for Catalan Studies, IEC)
Sep 4 – Sep 7 all-day
11EUCO-TCC @  Institut d’Estudis Catalans (Institute for Catalan Studies, IEC) | Barcelona | Catalonia | Spain

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.

Apr
9
Mon
CECAM School: School on Kinetics and Dynamics of Chemical Reactions @ CECAM ES
Apr 9 – Apr 13 all-day
CECAM School: School on Kinetics and Dynamics of Chemical Reactions @ CECAM ES | Zaragoza | Aragon | Spain

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

May
7
Mon
CECAM School: Theoretical Solid State Chemistry: theory, modelling, and simulation @ CECAM HQ
May 7 – May 11 all-day
CECAM School: Theoretical Solid State Chemistry: theory, modelling, and simulation @ CECAM HQ | Lausanne | Vaud | Switzerland

Although computer simulation of the electronic structure and properties of solids began decades ago, only recently the solid state methodologies have become sufficiently reliable that their application has resulted in an increasingly important impact on solid state chemistry and physics. , While a large number of course and tutorials already exists, they are mainly focused on audiences with strong background on solid state physics, and usually devoted to some particular electronic structure code. Far more unusual are the courses designed to teach the solid-state techniques to chemists, thus contributing to eliminate the cultural barriers that still exist between both groups. This school is primarily targeted to PhD students and post docs who are interested or are starting to learning about the application theory methods and techniques to the study of the physics and chemistry of the solid state.

The level of this tutorial corresponds to master or doctorate students in areas of physics and chemistry. After two initial days where the fundamentals of theory of the treatment of the electronic structure of solids will be presented to the students, the remaining of the tutorial will be devoted to the examination of specific and hot areas like characterization of chemical bonding in solids and relationship to macroscopic properties, structure and reactivity at solid surfaces, including layered systems and highly correlated oxides, and magnetic properties. The afternoons will be dedicated to practical hand-on tutorials. Several computational codes are actively being developed, capable of simulating molecules, pure and defective crystals, surface and transport properties, and reactive processes in the bulk and interfaces. Getting familiar with the different codes and their possibilities requires an adequate training that merges theory and practice in substantial amounts.

More info at: https://www.cecam.org/workshop-1553.html

May
14
Mon
CECAM School: Quantum and Mixed Quantum Classical Dynamics in photochemistry @ CECAM ES
May 14 – May 18 all-day
CECAM School: Quantum and Mixed Quantum Classical Dynamics in photochemistry @ CECAM ES | Zaragoza | Aragon | Spain

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

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
2
Mon
CECAM workshop: Non-adiabatic quantum dynamics: From Theory to Experiments @ CECAM HQ
Jul 2 – Jul 6 all-day

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.