HoW exciting! Hands-on Workshop on Excitations in Solids 2014
Humboldt Universität zu Berlin, Germany
Important information for applicants:
The deadline for regular registration and request for financial support is May 15, 2014. Acceptance decisions will be made by May 20, 2014.
For full details (program, deadlines, conference fee, financial support, abstract submission, etc), please visit the main workshop web pages at: http://how-exciting-2014.physik.hu-berlin.de/
Please note that the number of participants is restricted to approximately 60.
The main goal of this Tutorial is to introduce young scientists to the theoretical foundations of state-of-the-art ab-initio techniques through keynote lectures given by world-leading experts. On the same occasion, these young scientists will have the opportunity to put this knowledge into practice through hands-on exercises with the software package exciting based on density-functional theory (DFT) and implementing concepts of manybody perturbation theory. Therefore, exploring the fundamental physical concepts in combination with practical exercises also comprises the important pedagogical aspect of learning by doing. Each of the presented topics will be treated on several levels, i.e., by first introducing the general concepts and, then, presenting applications to real materials. We will focus on the treatment of various excitations, crucial to understand and predict electronic, optical, and thermodynamic properties of materials. This is exactly the point where basic research also meets the needs of industrial applications.
The development of new theoretical and computational approaches requires a flexible organization of the program package as well as a developer-friendly environment. The codes must be able to handle reliably sophisticated implementations of theoretical concepts to allow for forefront basic research. At the same time, employing such codes for practical purposes by non-specialists in programming and/or DFT asks for well-documented packages and a user-friendly environment. Only this way codes can be utilized also in applied materials research. exciting fulfills all these needs, and the program package covers a variety of tools for calculating and analyzing both ground-state properties and excitations in condensed matter. We wish to provide training on this package to the young generation of scientists and developers.
The Tutorial also covers other aspects: (i) Since exciting solves the Kohn-Sham equations very accurately and exhibits various unique features in terms of excited-state properties, exciting can be more and more utilized as a benchmark for other methods which make use of different approximations. (ii) Equipped with modern programming instruments (e.g., XML input and output, automated computation of various physical properties, and graphical analysis tools) exciting can be straightforwardly interfaced with other packages. (iii) Introducing the code to the young generation will contribute to its dissemination and future development.
The trainees will be introduced to the concept of the (linearized) augmented planewave + local-orbital [(L)APW+lo] method. Besides the fundamentals related to the method and hands-on exercises, we will provide keynote lectures given by world-leading experts in the various fields we want to focus on. They will comprise the cornerstones of DFT, time-dependent DFT (TDDFT), many-body perturbation theory (MBPT) - in terms of the GW method and the Bethe-Salpeter equation - lattice dynamics, superconductivity, as well as applications to nano-structures like inorganic-organic hybrid materials. We also aim at giving an outlook to the novel-materials discovery by high-throughput screening and data analysis.
Computational Materials Science from an ab-initio point of view is mostly based on density-functional theory, which is also the first rung on the multi-scale modelling ladder to quantitatively describe processes and phenomena seen in real materials. It has proven to be an excellent technique for the calculation of structures and molecular dynamics such that a variety of popular DFT codes has already been established for being used by a large and even swiftly growing community. While most of the applications are still dedicated to the investigation of ground-state properties, there is rapidly increasing demand for understanding and predicting various kinds of excitations. The topics range from light-matter interaction via spin fluctuations and lattice vibrations to situations where several fundamental excitations take place on the same energy scale and may interact with each other.
This CECAM workshop aims at providing training to young people in this respect, making them familiar with the exciting code, a package which is particularly dedicated to excited-state properties. The simulation package exciting (web site: http://exciting-code.org) is a young public-domain all-electron package based on DFT for the investigation of condensed matter on the atomic scale. It combines several major advantages: (i) It is a full-potential all-electron code based on the linearized augmented plane-wave (LAPW) method, which stands for highest precision and the fact that it can be used for any material. (ii) It is the only all-electron package comprising vast implementations of excited-state properties within TDDFT as well as many-body perturbation theory. (iii) It is developers-friendly through a clean and fully documented programming style, being written from scratch and handled with a modern version-control system (git). (iv) It is user-friendly through an easy-to-handle user interface comprising various tools to create and validate input files and analyze results. (v) It is seminal by being interfaced to packages operating on the next higher length scale and by the development of tools which allow for the handling by users also from a non-academic environment.
The typical session block of 1/2 a day will have the following schedule:
* General tutorial lecture
* Specific talk or introductory lecture
* Hands-on exercise
Each session block will consist of a general tutorial lecture which will be complemented by either a specific talk on the respective implementation in the (L)APW+lo method and/or a short lecture dedicated to introduce the hands-on exercises. Finally, a hands-on exercise will close the session block.
We plan 11 session blocks which results (including one day for the conference excursion) in a total of six and a half conference days. The arrival of participants is expected the evening before the starting day, the departure after the last morning session on the seventh day.
A complete list of lectures, talks, and hands-on exercises is given in the following.
General tutorial lectures:
* Introduction to density-functional theory (K. Burke, UC Irvine, contacted)
* Advances in DFT (K. Burke, UC Irvine, contacted)
* Linear response for lattice excitations (S. Baroni, SISSA, not yet contacted)
* Time-dependent DFT (L. Reining, Palaiseau, confirmed)
* Many-body perturbation theory (L. Reining, Palaiseau, confirmed)
* Application of MBPT methods (S. Botti, Lyon, contacted)
* Photovoltaics (C. Persson, RIT Stockholm, contacted)
* The physics of hybrid materials (M. Scheffler, FHI Berlin, confirmed)
* Novel materials discovery (M. Scheffler, FHI Berlin, confirmed)
Specific talks related to the LAPW method and introductory lectures related to
the hands-on exercises:
* The family of APW methods
* Core electrons and relativistic effects
* Structural optimization with exciting
* Magnetism in exciting
* Phonon calculations in exciting
* TDDFT in exciting
* BSE in exciting
* Input and output
* GW formalism in exciting
These talks will be given by members of the "exciting team", consisting of
* Claudia Draxl (Berlin)
* Pasquale Pavone (Berlin)
* Caterina Cocchi (Berlin)
* Giulio Biddau (Berlin)
* Juergen Spitaler (Leoben)
* Pablo Garcia Risueno (Berlin)
* Andris Gulans (Berlin)
* Ute Werner (Berlin)
* Dmitrii Nabok (Berlin)
* Rostam Golesorkhtabar (Berlin)
* Stefan Kontur (Berlin)
* Hong Li (Berlin)
* Santiago Rigamonti (Berlin)
* Lorenzo Pardini (Berlin)
* Karsten Hannewald (Berlin)
* Matteo Guzzo (Berlin)
* Juan Pablo Echeverry Enciso (Berlin)
* Nora Illanes Salas (Berlin)
* Olga Turkina (Berlin)
* Christian Vorwerk (Berlin)
* Christian Meisenbichler (Graz)
* Weine Olovsson (Linköping)
* Kathrin Glantschnig (Graz)
* How to start an exciting calculation
* Simple convergence tests
* Electronic-structure calculations
* Volume optimization for cubic systems
* Structure optimization for cubic systems
* Relaxation of a water molecule
* General lattice optimization
* Energy vs. strain calculations
* ElaStic@exciting: Elastic-constants calculation
* Exchange-correlation functionals
* Exact-exchange calculations
* Van-der-Waals energy functional
* Spin-polarized calculations
* Electronic bandstructure from GW
* Excited states from TDDFT
* q-dependent TDDFT
* Excited states from BSE
* X-ray absorption spectra using BSE
* Cluster-expansion of TiAl
* Atomic simulation environment
* Surface calculations
* Phonons at Γ in diamond-structure crystals
* Phonons at X in diamond-structure crystals
* Phonon and thermal properties of diamond-structure crystals
* A simple example of parallel computation: Bulk methane
During the exercises the students will be supported by the tutors of the exciting team.
Juergen Spitaler (Materials Center Leoben Forschung GmbH) - Organiser
Giulio Biddau (Humboldt Universität zu Berlin) - Organiser
Caterina Cocchi (Humboldt-Universität zu Berlin) - Organiser
Claudia Draxl (Humboldt-Universität zu Berlin) - Organiser
Pasquale Pavone (Humboldt Universität zu Berlin) - Organiser
Mailman how exciting (Humbolds) - Organiser