Job opening: PhD student (European Industrial Doctorate) in Theoretical Chemistry at SCM, VU and Jacobs University

EU grant for mixed quantum-classical method and software development, job summary

SCM, a scientific software company located in Amsterdam, The Netherlands, developing software packages in the area of computational quantum chemistry and materials science, and Prof. Heine's group at Jacobs University gGmbH, a private university in Bremen, Germany, have recently been awarded a European Union (EU) grant in the new European Industrial Doctorate (EID) program. The PROPAGATE project provides generous funding for three attractive PhD student positions (3 years) with excellent salary and travel/mobility allowances. One of these positions is still open, and we're looking for an outstanding candidate.

The position will start in Amsterdam for 1.5 years and finish in Bremen for 1.5 years. The VU University Amsterdam (Prof. Visscher, Theoretical Chemistry) acts as Associate Partner and, for this position, main scientific supervisor in Amsterdam together with Prof. Thomas Heine in Bremen. A cotutelle agreement is currently being discussed between these two universities, which may open up the possibility of a double doctorate degree at two institutions. The start date can be soon but in any case there is a strong preference for a start date not (much) later than 1 November, 2013 in view of the EU funding period restrictions. Salary conditions, travel/mobility allowances, and benefits will follow the attractive EU amounts for Early Stage Researchers (ESRs) in program FP7-PEOPLE-2012-ITN, which goes beyond the already above-average offers at Dutch and German universities.

SCM is a spin-off of the VU University Amsterdam and rents its office space inside the Theoretical Chemistry corridor. Prof. Lucas Visscher is prepared to act as primary scientific PhD supervisor together with Prof. Heine in Bremen.

SCM maintains and develops several software packages used by computational (quantum) chemists and materials scientists in academia and industry. The ADF and BAND molecular and periodic DFT programs are currently the most popular among these packages and used by thousands of scientists worldwide. In an ongoing EU project (QUASINANO) between the same partners, the much faster DFTB (Density Functional based Tight Binding) method is being developed into a powerful method capable of treating dynamics of nanoscale systems with thousands of atoms.

The successful candidate will be involved in method development to further improve the algorithms in the core QM/MM capabilities in ADF, for describing an active site at a high level of theory (e.g. DFT) and the environment (e.g. protein) by a lower level of theory (either quantum-based or force-field based, i.e. QM/QM (Frozen-Density-Embedding) or QM/MM). The goal is to extend the capabilities of such methods for studying light-sensitive proteins as studied by the experimental biophysics group at the VU University.

Day-to-day technical guidance in Amsterdam will be performed by the experienced scientific staff at SCM consisting of 6 senior PhDs focusing on software / method development, and with typically more than 10 years experience in ADF / BAND software development. Scientific guidance in Amsterdam will be provided by Prof. Visscher. A candidate aiming for a PhD degree will be expected to publish his work in the scientific literature and write a PhD thesis in the 3rd year.

Job requirements

Requirements:

Desirable additional knowledge and experience:

What we offer

The employment contract will consist of an 18-month period at one partner (SCM) followed by 18 months employment at the other partner, in case of successful completion of the first year. The position is available immediately but there is (some) flexibility concerning the starting date. A start date no later than 1 November 2013 is strongly preferred. Salary and secondary benefits (including pension fund) will follow EU rules for salaries of Early Stage Researchers. Tax benefits (parts of salary and/or allowances paid tax-free) may be applicable in the Netherlands (depending on circumstances) for a successful candidate from abroad. This is a full-time position in Amsterdam, The Netherlands and Bremen, Germany. Supergross monthly living allowance: 38000 Euro / year to be multiplied by country correction factor of 1.041 for The Netherlands or 0.948 for Germany. Mobility allowance: 700 Euro / month (single) or 1000 Euro / month (married candidates) corrected with the same country correction factor. In addition, the EU provides funding for training and transfer of knowledge expenses to the institutes.

Project details

Project 3: Development of hybrid methods (QM/MM and beyond) with final applications to signal transduction in light-sensitive complexes. Recent research has shown that the correct dynamics of electronically excited states in biological molecules requires the description of very large systems, taking into account the long-range electrostatic response of the environment, including the solvent. On the other hand, the electronic excitation is typically localized in a spatially restricted part of the system. The full systems are beyond feasibility to be described within a quantum-mechanical treatment for the forthcoming decades. We will therefore employ quantum mechanics / molecular mechanics (QM/MM) hybrid methods, where the excited state fragment is treated using quantum mechanics (Time-Dependent Density Functional Theory), while the remainder will be accounted for within a classical Hamiltonian. The goal is a biophysical application in studying signal transduction in light-sensitive proteins. In the modeling of excited state dynamics we may also utilize and extend a newly developed Wave Function Theory-in-DFT (WFT-in-DFT) method.

About SCM and the Theoretical Chemistry group at VU University Amsterdam

Scientific Computing & Modelling NV, SCM, is a (now independent) spin-off company of the VU University, Amsterdam, The Netherlands. SCM develops, maintains, and markets the Amsterdam Density Functional (ADF) package, consisting of the molecular ADF program, the periodic structure program BAND, the reactive molecular dynamics program ReaxFF, approximate DFT (DFTB) software, the COSMO-RS module for thermodynamics of mixed liquids, and their respective graphical interfaces. The working atmosphere at SCM is that of an informal small team of PhDs doing intellectually challenging work. SCM shares office space and closely interacts with the well-known Theoretical Chemistry (TC) group led by professors Bickelhaupt and Visscher and emeritus professor Baerends and with the group of prof. T. Ziegler at Calgary, Canada, and many other academic groups around the world. The TC group consists of about 20 people, including a very international mix of PhD students, postdocs, and guests. SCM cooperates with a large and growing number of academic method developers around the world and is now increasing its scope to non-DFT methods. SCM is a science-focused company which has been around for 15 years. It is financially solid, free of debt, growing, and profitable. SCM is located in Amsterdam, the very lively, internationally oriented, and enjoyable capital of The Netherlands. Thanks to its high quality of living, Amsterdam was recently elected as overall winner for "most attractive city to live in Europe", beating Paris and Berlin.

About Jacobs University Bremen, Prof. Heine's group (Theoretical Physics and Computational Materials Science)

Jacobs University is a private, modern, and highly international university with students from 98 nations. The campus language is English. The Heine group (Theoretical Physics / Computational Materials Science) is part of the School of Engineering and Science, and carries out research on computational nanotechnology, with concentration on environmental aspects such as hydrogen storage, proton conductance, biofuel production, and water splitting, as well as nanoelectromechanics of carbon and inorganic nanostructures. Target materials of these applications are framework compounds (i.e. Metal-Organic Frameworks), transition metal dichalcogenide nanotubes and nanolayers, and nanoscopic metal oxides. 7 experienced researchers (postdoctoral fellows or junior group leaders) and 8 PhD students are presently working in the group. The group (as well as SCM) has access to excellent supercomputer facilities. Bremen is located in the North-West of Germany, with historical city centre (UNESCO world heritage), and active cultural life. Bremen, not too far from the Dutch border, and Amsterdam are conveniently connected by railway, a 4-hour drive by car, and direct flights.

Eligibility

We especially invite women to apply. EU mobility rules apply. For this position that starts in Amsterdam, the selected candidate may not have lived in The Netherlands or Germany for more than 12 months in the three years preceding the recruitment date. We still warmly invite Dutch and German candidates to send open applications for other job opportunities at SCM. In principle, applicants can have any nationality, and any current residence (although immigration rules apply, favoring EU applicants, and software export restrictions may impose additional nationality constraints). Candidates who already have more than 4 years (full-time equivalent) of experience after obtaining their MSc degree are not eligible according to EU rules.

Further information, applying

Detailed information on SCM and ADF can be found at SCM's website. Those interested in this position are encouraged to contact Dr. Stan van Gisbergen, SCM's Chief Executive Officer (vangisbergen at scm dot com, tel: +31-20-5987626) for further information. Job applications can be sent by E-mail to the same address until June 30, 2013, but preferably sooner. Applications should contain a CV, data to support that you are a top student, a letter explaining the detailed motivation for applying, and last but not least a clear and complete summary of your programming and method development experience (as opposed to using standard existing software). References may be requested at a later stage.

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