The CECAM School on: “Theoretical Spectroscopy Lectures: theory and codes” reaches the 6th edition and takes place from 18th to 22th of May, 2015 at the CECAM-HQ-EPFL, Lausanne, Switzerland.
Electronic excitations are probed by experimental techniques such as optical absorption, EELS and photo-emission (direct or inverse). From the theory point of view, excitations and excited state properties are out of the reach of density-functional theory (DFT), which is a ground-state theory. In the last twenty years other ab-initio theories and frameworks, which are able to describe electronic excitations and spectroscopy, have become more and more used: time-dependent density-functional theory (TDDFT) and many-body perturbation theory (MBPT) or Green’s function theory (GW approximation and Bethe-Salpeter equation BSE). In fact, computational solutions and codes have been developed in order to implement these theories and to provide tools to calculate excited state properties.The present school focuses on these points, covering theoretical, practical, and also numerical aspects of TDDFT and MBPT, and codes implementing them (ABINIT, DP, EXC).
The presentation of the theory will be followed by practical classes and hands-on tutorials. At the end of the school, students will have sufficient working knowledge to pursue their projects at their home institution. The participants are expected to have a fair knowledge of DFT prior to the school (see Ref. 1, given in the school’s website) and to be familiar with one plane-wave pseudopotential based software.
Indeed, although at the beginning of the school, we will make sure that the DFT level of all participants is enough in this respect and provide the needed complementary information and training, the purpose of the school is to go beyond DFT, with hands-on exercices based on plane-wave implementations.
The deadline for application is on 15 April 2015, but giving the limited number of places (around 25) many applications will be considered even before the deadline. Especially student candidates coming from outside EU are encouraged to register soon: an answer to them will be given as soon as possible for VISA and traveling purposes.
In order to apply for the school, please go to: http://www.cecam.org/workshop-1136.html
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 Goethe University Frankfurt will be hosting the 12th European Conference on Atoms Molecules and Photons (ECAMP12) in Frankfurt, Germany from September 5-9, 2016
The conference venue will be the Horsaalzentrum Campus Westend, Goethe University Frankfurt
The triennial ECAMP conference series, launched in 1981, is the major conference of the Atomic, Molecular and Optical Physics Division (AMOPD) of the European Physical Society (EPS). This series of conferences seeks to promote the dissemination and exchange of scientific knowledge in the field of AMO physics. With this announcement we would like to encourage the broadest participation of the worldwide AMO community. The scientific programme will cover the most recent developments in the broader field of AMO physics.
Plenary Lectures (confirmed)
|Blaum, Klaus||Germany||Precision measurments of fundamental properties of atomic particles in Penning traps|
|Chapman, Henry||Germany||Serial Femtosecond Crystallography OR Coherent Diffractive Imaging of Single Particles|
|Joblin, Christine||France||Photophysics and chemistry of macromolecules and nanograins in interstellar and circumstellar conditions|
|Ketterle, Wolfgang||USA||Ultracold matter|
|Martin, Fernando Garcia||Spain||Attosecond Molecular Dynamics|
|Zeilinger, Anton||Austria||Quantum imaging with undetected photons|
The registration and abstract submission is now open at the conference web site http://www.ecamp2016.org/index.htm
Please take note of the EPS Young Scientist Prize in Atomic, Molecular and Optical Physics, 2016 to be awarded for the first time. http://www.ecamp2016.org/awards.htm
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 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)
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
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.