Events

Jul
12
Sun
@ Harnack House
Jul 12 – Jul 23 all-day

A 10-days Hands-on Tutorial Workshop on Density-functional theory and beyond: First-principles simulations of molecules and materials will be held on July 13 to 23, 2015, at Harnack House Berlin (http://th.fhi-berlin.mpg.de/sitesub/meetings/dft-workshop-2015/)

This ten-day Hands-On Tutorial Workshop introduces the basic and current developments in electronic structure theory for an intended audience of researchers entering the field. Morning lectures on the most important topics will be given by a field of international experts, complemented by afternoon hands-on sessions – practical exercises with computers – to deepen selected topics. For example, we cover:
* Density-functional theory (DFT) and quantum chemical approaches
* The most important numerical implementations
* Advanced functionals (capabilities and limits!)
* Electronic structure theory “beyond traditional Kohn-Sham DFT” (including GW, TDDFT, many-body formalisms)
* Ab initio molecular dynamics and nuclear quantum effects
* Multiscale approaches and statistical learning based on first principles
… and a wide range of other topics.
The application and poster-abstract submission interfaces for the workshop are now open until March 31. For space reasons, the number of participants will be limited to approximately 70. Acceptance decisions will be made within 2 weeks after the deadline (April 15, 2015).

Limited funds for financial support are available.
See the web page for details:
http://th.fhi-berlin.mpg.de/sitesub/meetings/dft-workshop-2015/

Mar
30
Wed
1st MOLIM Training School (MTS1)
Mar 30 – Apr 3 all-day

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

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
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)

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