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Open positions related to CP2K can be posted on this page. Update status as needed.

Research Associate: Molecular Dynamics of Hydrothermal Solutions [ posted: 2016-12-06, status: Open]

The School of Earth Sciences seeks a Senior Research Associate in the field geochemistry and physical chemistry. The researcher will be part of a three-year NERC funded project that sets out to predict and understand metal complexation in hydrothermal fluids using first-principles molecular dynamics simulations (using CP2K). From these simulations, we hope to develop thermodynamic models for the complexation of the post-transition metals Pb, Sn, In and Ga from 0-1000C, 1-5kb. These models will enable the earth science community to perform reactive-transport simulations of a variety of ore-forming environments to understand the geochemical controls on ore-deposition formation. The work from this project will also enable the development of hydrometallalurgical extraction technologies. The researcher will have access to the supercomputing facilities at Bristol and also be able to interact with the experimental group in the school of Earth Sciences. We intend to also develop collaborative work with several industrial partners in the mining and metal-processing sector.

For enquires about the role, please contact Prof. David Sherman ( or visit Applications close on 2017-01-03.

PhD position in geochemistry/atomistic modelling/material science [ posted: 2016-04-08, status: Open]

The Institute of Geological Sciences (IfG, University of Bern, Switzerland) invites applications for a SNF-funded PhD-project: “Dissolution, growth and ion uptake at phyllosilicate surfaces: Coupling atomistic interactions at the mineral-water interface with Kinetic Monte Carlo model.”

Phyllosilicates and the clay minerals are ubiquitous in subsurface soils and sedimentary rocks. They are formed as result of chemical and mechanical weathering of crystalline rocks or hydrothermal alteration processes. Because of high sorption capacity the phyllosilicate minerals are responsible for the uptake of heavy metals and other toxic pollutants. The entrapment mechanism of contaminants onto the mineral surfaces is the primary factor determining their transport, deposition, reactivity and eventually their toxicity. This PhD project is aimed at developing an atomistic model for metal adsorption, as well as, entrapment by dissolution and growth based on atomistic simulation techniques. The PhD student will use molecular dynamics (CP2K) and Monte-Carlo simulations to model metal uptake by mineral surfaces. The Kinetic Monte-Carlo simulations will be applied to simulate dissolution and growth of clay minerals leading to the structural entrapment of hazardous metals. The ultimate goal of the project is to use the results of the modelling for the interpretation of available experimental wet chemistry and spectroscopic data. The project is multi-disciplinary and will require interaction of the PhD student with researchers from different fields. The PhD student will be employed in the Mineralogy Group ( of the Institute of Geological Sciences in Bern and interact strongly with experimentalists working in the Laboratory for Waste Management at the Paul Scherrer Institute ( The PhD student will have a unique opportunity to become an expert in numerical simulations of geochemical processes using high performance computing and learn about experimental studies at large scale experimental facilities such as Synchrotron Radiation Source SLS at Paul Scherrer Institute.

Your profile:

  • You have MSc degree (or equivalent) in geochemistry, chemistry or physics
  • You are willing to become an expert in computer simulations of chemical reactions
  • You have basic knowledge of computer programming
  • You are interested in understanding geochemical phenomena at mineral surfaces

The position is available from 01.05.2016. Please send your application with the CV, references, and a motivation letter as a single PDF file to Prof. Sergey V. Churakov ( Applications will be accepted until the position is filled. For further information please contact Sergey V. Churakov via mail or phone (+41 56 310 41 13 / +41 31 631 8710).

Development of solid state electron transport in CP2K [ posted: 2015-10-06, status: Closed]

The Army Research Laboratory has one immediate postdoctoral fellow opening in the area of modelling of solid state electron transport. The position will be located at Aberdeen Proving Grounds, MD.

The successful candidate will work on projects in the area of method development and applications of computational modeling to electron transport across material interfaces. The ideal candidate will have extensive experience in development and validation of electronic structure (DFT/DFTB) modeling of electron transport.

The project will primarily focus on method development and implementation, but will also involve application of the existing DFT/DFTB software. Good working knowledge of DFT/DFTB modelling software (especially CP2K, but also VASP, QE, g09 or similar). Due to the collaborative nature of the project excellent communication and collaboration skills are essential.

Applicants should have Ph.D. in electrical engineering or computational chemistry, chemical physics, materials science, or a related discipline.

Applicants should submit, via e-mail to Dr. B. Christopher Rinderspacher ( a cover letter with a description of their research experience and interests, full CV that includes a list of publications and detailed summary of computational chemistry and programming skills. The names, e-mail addresses and phone numbers of three references should also be provided.

The appointment is for up to three years (renewable annually).

Development of TDDFT methods in CP2K [ posted: 2015-06-08, status: closed]

A one-year postdoctoral position is available at the University of Lincoln for a project with Dr. Matt Watkins on extensions to the existing TDDFT functionality in CP2K. Funding is from the ARCHER eCSE programme, and is primarily aimed at software development. Support and collaboration with Iain Bethune (EPCC, Edinburgh) is expected.

Further details and the application form can be found at

Linear scaling electronic structure methods [ posted: 2014-04-17, status: closed ]

Two postdoctoral positions are available immediately for a joint project on linear scaling electronic structure methods between the University of Zurich (Prof. Juerg Hutter, Department of Chemistry) and ETH Zurich (Prof. Joost VandeVondele, Department of Materials), funded by the Swiss Platform for Advanced Scientific Computing ( PASC ).

Within the project an open-source library for sparse matrix multiplication ( DBCSR ) [3] will be further developed. Functionality implemented in the DBCSR library will be used to improve performance and scalability of the linear scaling DFT code within the CP2K program package. The same numerical algorithms will also be applied for reduced scaling methods for wavefunction based correlation schemes (RPA, MP2), see e.g. [1,2] for an overview.

The positions are initially for one year, but funding is available for planned extensions.

The candidate will need excellent knowledge in development of computational algorithms with experience in parallel computing or software engineering and a basic background in physics or chemistry. He/she must be willing to engage with the community and drive the project towards a public release. Experience with large software projects or electronic structure methods is an advantage.

Please apply to Juerg Hutter ( and Joost VandeVondele (, including a CV, a brief summary of your competence or achievements in the field, and a list of two references.

The position remains open till suitable candidates have been found.

positions.txt · Last modified: 2016/12/06 11:52 by ibethune