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Status Closed: Implementation of GPU-accelerated simulations for real time propagated excited states and applications to organometallic photochemistry [STU0480]
Supervisors: Prof. Matt Watkins, School of Mathematics and Physics, University of Lincoln and Dr Joshua Elliott & Dr Sofia Diaz-Moreno, Department of Physical Science, Diamond Light Source Ltd., linked with Ada Lovelace Centre 4-year Fully Funded PhD Studentship developing real-time time-dependent density functional theory simulations of photoactive organometallic compounds.
Diamond Light Source is the UK’s national synchrotron science facility. By accelerating electrons to near light-speed, Diamond generates brilliant beams of light from infra-red to X-rays which are used for academic and industry research and development across a range of scientific disciplines including structural biology, physics, chemistry, materials science, engineering, earth and environmental sciences.
Summary: Applications are welcome for a four-year funded PhD studentship jointly held at the School of Mathematics and Physics, University of Lincoln and the Spectroscopy Group at Diamond Light Source starting October 2023. The Studentship will focus on developing GPU parallelised routines for Real-Time Propagated Time-Dependent Density Functional Theory with the Open Source CP2K software and their application to Pump and Probe spectroscopy data collected at the I18 Microfocus beamline.
Background: Understanding, on an atomic scale, how light-activated processes drive chemical reaction mechanisms, local geometric rearrangements and charge transfer reactions will be pivotal in engineering next-generation devices and overcoming our overreliance on carbon-positive technology. X-ray pump and probe spectroscopy is a critical tool for probing light-induced reaction mechanisms and photo-excited states. However, this type of experiment typically provides data of seldom observed chemical states and therefore, further analysis and characterisation can be highly challenging.
First-principles simulations can be focal in interpreting experimental spectroscopic data collected at Diamond Light Source. Real-Time Propagation Time-Dependent DFT has emerged as a powerful and viable means to investigate the time evolution of excited states subject to a time-dependent electromagnetic field.
Project: The studentship targets the acceleration of the RTP-TDDFT routines within the CP2K code through GPU parallelisation. RTP-TDDFT will be deployed to provide insight into the fundamental dynamical excited state properties of organo-transition metal complexes of particular interest to the facilities’ user communities. In addition, it will implement an automated framework for RTP-TDDFT simulations of more generalised materials across different High-Performance Computing facilities available to Diamond Light Source scientists and users.
Diamond Light Source Ltd holds an Athena SWAN Bronze Award, demonstrating their commitment to provide equal opportunities and to advance the representation of women in STEM/M subjects: science, technology, engineering, mathematics and medicine.
More Information on Diamond's joint studentships Diamond jointly funds around 15-20 studentships every year with a variety of collaborators from both academic institutions to industry partners. Students accepted onto these projects will be part of our yearly cohort intake and are supported by both their academic and Diamond supervisors, as well as a dedicated Student Engagement team based at Diamond. Diamond studentships are typically 50% funded by Diamond and 50% by the partnering university institution
Diamond's funding for this project is being contributed by the Ada Lovelace Centre which sits structurally witin STFC Scientific Computing. The Ada Lovelace Centre is a centre of expertise in research software engineering and data management, helping STFC national facilities (Diamond Light Source, Central Laser Facility, ISIS neutron and muon source) and closely linked departments and institutes (Scientific Computing, Rosalind Franklin Institute) to maximise their scientific and economic impact along all parts of the data chain. The Centre has the potential to transform research at the facilities through a multi-disciplinary approach to data processing, computer simulation and data analytics. It will provide computing hardware, build software and provide computational and data analytics expertise that will spark a paradigm shift in the capability of scientists to design, analyse and interpret experiments.
Students are expected to spend 50% of their studentship at RAL which will allow easy collaboration and sharing of expertise between Diamond, ALC and STFC Scientific Computing, with most students relocating to the local area for this period. Support on suggested accomodation options are provided by Diamond.
Benefits of Diamond's jointly funded studentships
Worldclass facilities: Access to Diamond's facilities and beamtime (if applicable and subject to peer review) throughout our studentships Enhanced stipend: Joint Diamond funded studentships attract an enhanced stipend rate for students of around £2,000 per annum above the UKRI minimum rate Conference allowance: Studentships include funding provided by all partners to attend conferences Travel/accomodation allowance: Studentships include funding to support travel & accomodation to/from Diamond and your university Student support: Diamond has a dedicated Student Engagement team to support students throughout their studentship. Students also have access to the Employee Assistance Programme (EAP) via Diamond as well as free corporate access to Headspace Further Information
If you have further questions please contact the Student Engagement team on email@example.com.
Further guidance for students can be found here as well as more information about life at Diamond found here.
Application Procedure We seek a highly motivated student interested in research software development and materials science to join our team. Interested applicants are asked to provide an up-to-date CV and a 1-2 page cover letter outlining their scientific background, expertise and research interests and the names ad contact details of two references to Joshua.firstname.lastname@example.org and MWatkins@lincoln.ac.uk. Informal enquiries are also encouraged. The position will remain open until a suitable candidate is found.
Senior Computational Scientists – Accelerator Development and Multiscale Workflows, STFC, UK status: closed
Science and Technology Facilities Council, United Kingdom Both positions will allow opportunities to develop new routines for Quantum Chemical codes. The accelerator development position will allow direct work on CP2K in collaboration with Matt Watkins at the University of Lincoln, UK.
* DEADLINE FOR APPLICATIONS EXTENDED TO MONDAY 7 MARCH *
We have an exciting opportunity for two Senior Computational Scientists to join the Scientific Computing Department’s team advancing Materials and Molecular Modelling on High Performance Computing (HPC) platforms. You will be doing ground breaking work alongside leading researchers at the cutting-edge of HPC.
The work forms part of the Particles At eXascale on High Performance Computers (PAX-HPC) grant funded under ExCALIBUR (https://excalibur.ac.uk), a major UK research programme that aims to deliver the next generation of high-performance simulation software for the highest-priority fields in UK research.
The first post, based at STFC’s Rutherford Appleton Laboratory, will focus on the efficient calculation of interatomic interactions on GPUs in both local basis set ab initio and classical Molecular Dynamics codes, such as DL_POLY, CP2K and CRYSTAL.
The second post, based at STFC’s Daresbury Laboratory, will focus on complex parallel workflows with an emphasis on multiscale QM/MM simulations, driven by the needs of applications in catalysis and electrochemistry.
We are looking for people with a PhD (or equivalent experience) in a physical science or other relevant field, and experience of modern software engineering and parallel programming on HPC systems.
Please visit the UKRI job board for the full job specifications and to apply:
* Accelerator development position:
* Multiscale workflows position:
For informal enquiries about the positions, please contact Dr Ian Bush (email@example.com) or Dr Thomas Keal (firstname.lastname@example.org).
Closing date for applications: 7 March 2022.
Interviews will be held on Zoom in March 2022.
Postdoctoral Research Associate in Development of Computational Methods for NanoElectrochemistry
Closing date: 15 May 2019
Salary Range: £37,486 – £46,499 + benefits
A postdoctoral position is available in the Computational NanoElectrochemistry group at Imperial College London, UK, https://www.imperial.ac.uk/people/c.cucinotta, on methods and code development in the CP2K linear-scaling DFT program.
This position is within a multidisciplinary project, in collaboration with the main developers of CP2K (DFT) and Smeagol (electron transport) codes at the University of Zurich (UZH), CH, and the National Physics Laboratory (NPL), UK.
You will work on developing a stationary non-equilibrium reformulation of DFT based MD, where the functional embeds information on electronic currents and applied potential in addition to the equilibrium electron density. The key initial task will be the implementation of an interface between two very popular codes, such as Smeagol (for electron transport) and CP2K (for DFT). The subsequent task is to enable the calculation of current/bias induced forces, which will be used to perform grand canonical MD under current/bias on models describing electrolyte-electrode interfaces at increasing levels of sophistication.
The project may include work on additional fundamental theoretical and computational aspects of non-equilibrium molecular dynamics. You will be closely interacting with the other members of the team; the development of collaborations with experimentalists is possible and strongly encouraged.
Our ultimate research goal is to speed up the atomistic design of energy and information technologies. The tool is enabling the atomistic simulation of the EC transformation under operating conditions by combining molecular dynamics (MD) and electron transport methodologies. The objectives, developing new methods, models, applications and concepts of progressively increasing sophistication, for the realistic modelling of electrified interfaces and junctions at the nanoscale. We aim to fulfil three intimately related theoretical and computational challenges: (i) developing the tools to enable grand canonical modelling of EC transformations, facing the challenges posed by the combined control of currents, forces and the EC potential in a simulation; apply the developed methodologies to study (ii) fundamental electro-catalytic phenomena at electrified interfaces, as found in corrosion and water splitting, as well as (iii) current and bias induced effects at nanointerfaces, such as electromigration, electromechanics and redox/resistive switching.
Essential requirements for the role include:
• A PhD (or equivalent) in physics, chemistry or related discipline. • Experience of parallel programming in Fortran/C++ for distributed computing (e.g. MPI) and/or shared memory (e.g. OpenMP) architectures for scientific software development; • experience of writing and/or using scientific modelling codes in a technical or research environment; • a strong background in fundamental physics and/or chemistry, electronic structure theory and/or modern computational approaches to materials; • Excellent written and verbal communication skills; • Ability to co-supervise the work of a small team; • Creative approach to problem solving.
Additional information can be found following the link
The position is available immediately and for 2 years, with the possibility of extension for up to 4 years.
We offer a great working and scientific environment in an emerging group, the possibility to mature into a leader in computational electrochemistry with a multidisciplinary expertise, participation in international conferences, training, and the possibility to collaborate with experimental and theoretical groups.
Candidates need to complete an online application
and include a cover letter, a motivation statement (300 words max) briefly describing your main research achievements to date and why you would like to apply for this post, a CV and publication list as well as the names and contact details of at least two referees.
*Candidates who have not yet completed their PhD will be appointed as Research Assistant with a salary of £34,397 to £37,486 per annum.
Potential applicants are advised to contact dr.Clotilde Cucinotta (email@example.com) for more detail.
Should you need any assistance with the application process, please contact: Mr. John Murrell firstname.lastname@example.org. Should you have any other queries please contact: email@example.com.
Please quote reference NAT00416 on all correspondence.
PostDoc positions available in Theoretical Chemistry in Lyon, France
Several positions are available in the group of Theoretical Chemistry of the Chemistry Lab at the ENS de Lyon, Lyon, France. This group gathers several PIs and span a variety of topics, from the simulation of ionic liquids to catalysis, and a variety of scales, from nano to mesoscale. The group can access a local meso center (8000 CPU) and the national clusters. With more than 16 PhD students and PostDocs from more than 10 different countries, it is very international, and Lyon in a very attractive town for academics, with a dedicated service to welcome scientists and their families.
Send an email to the corresponding PI with a short motivation statement, a CV and two to three contacts for recommandation.
PostDoc position in Computational Chemistry at ENS Lyon in collaboration with Total, France
Starting Date as soon as possible.
Title Understand action mechanism of detergent additives by molecular simulation
Advisors Dr. C. Michel, Dr. S. Steinmann, Dr. S. Loehlé
A postdoc position of 18 month is available to work with Dr. Carine Michel & Dr. Stephan Steinmann in the laboratory of computational chemistry of ENS Lyon (France). It is financed by Total. The development of high performance fuel is an important challenge in the optimization of engine work, energetic consumption decrease, etc. The knowledge of how fuel additives are working is becoming crucial. Among additives that are used in the formulation, detergents are very important in the ‘clean up’ process of the engine. Relying on molecular simulations (DFT and DFT-B), the objective here is to obtain a better understanding at the nanoscale of the action of detergents toward soot and metallic surface in order to identify key parameters and to screen molecules for highest efficiency. This will enable to design optimal detergents. Frequent exchange with Total will be needed and parallel experimental studies at Total will be performed in order to validate the theoretical results
We invite candidates with a completed PhD degree (or equivalent) in computational chemistry, physics or materials science. The successful candidate is expected to bring strong interest in applying simulation methods to solving problems of industrial and scientific interest and would be creative, curious, initiative taker and open-minded person. Strong knowledge of DFT or semi- empirical methods are required, with preferentially both and some knowledge of classical simulations and physical-chemistry of interfaces is a plus. Interest and ability for scripting with Python will be appreciated. We further expect good written and oral communication skills in English, the ability to work independently, and cooperate with partners. ENS Lyon has a strong track record in the modeling of heterogeneous catalysts using periodic DFT and is currently developing novel strategies to describe slid/liquidinterfaces. This top-ranked French university is located in the beautiful city of Lyon in the south of France (UNESCO Heritage Site). The work-contract of 18 month includes French Social Welfare (basic health insurance, un- employement insurance, etc). Please send your application (including a 1-page motivation letter illustrating your research interests, CV, and contact information of at least two references) to Dr. Carine Michel (carine.michel_at_ens-lyon.fr) or Dr. Sophie Loehlé (sophie.loehle_at_total.com).
Steinmann*, S. N.; Sautet, P. & Michel, C. “Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models” PCCP, 2016, 18, 31850-31861 Steinmann*, S. N.; Ferreira de Morais, R.; Götz*, A. W.; Fleurat-Lessard, P.; Iannuzzi, M.; Sautet, P. & Michel, C. “A Force Field for Water over Pt (111): Development, Assessment and Comparison” JCTC, 2018, 14, 3238-3251
PhD student position in theoretical spectroscopy at University of Zurich [posted: 2017-11-24]
A 4-year PhD position is available in the Department of Chemistry at University of Zurich (Switzerland).
About the project Our group focuses on forefront computational methods and applications at the interface of chemistry, biology, physics, and materials science. The research topic of the project deals with development and application of novel approaches in the field of spectroscopy with focus on highly accurate and computationally efficient methods. This will allow unprecedented new insight into e.g. functional liquids and systems for artificial solar light-driven water splitting. The project will be carried out in collaboration with experimental groups, for instance of the university research priority program “Solar Light to Chemical Energy Conversion” (www.lightchec.uzh.ch). Methods used will mainly encompass static and dynamic ab initio approaches. For further information, please contact Prof. Sandra Luber (email: firstname.lastname@example.org).
Candidate Requirements The candidate must hold a Master’s degree in chemistry, physics, or related, and have profound English skills. The successful candidate will be creative, ambitious, and highly motivated. Strong programming skills and good knowledge about electronic structure theory and molecular dynamics are an advantage. We offer an inspiring environment with cutting-edge resources, access to world-leading supercomputers, and high-profile interdisciplinary collaborations.
Applications Interested applicants are encouraged to send their application documents (cover letter, CV, diploma, description of research experience and motivation, names of at least two academic references) as one pdf document per e-mail to Prof. Sandra Luber (email: email@example.com). Start date: immediately or upon agreement.
Research Associate: Molecular Dynamics of Hydrothermal Solutions [ posted: 2016-12-06, status: Closed]
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 (firstname.lastname@example.org) or visit http://www.bristol.ac.uk/jobs/find/details.html?nPostingId=5259&nPostingTargetId=20152. 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 (http://www.geo.unibe.ch/mineralogy) 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 (http://www.psi.ch/les). 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.
- 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 (email@example.com). 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 (firstname.lastname@example.org) 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 https://jobs.lincoln.ac.uk/vacancy.aspx?ref=COS184A.
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 )  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 (email@example.com) and Joost VandeVondele (Joost.VandeVondele@mat.ethz.ch), 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.