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IRP15

theoretical project

User friendly graphical user interface for multiscale transport approach

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Location

Donostia/San Sebastián, Spain

Host institution

SIMUNE Atomistics S.L. is a specialized technology company that bridges the gap between advanced atomic scale simulation and practical industrial and academic application. Our core value proposition is solving critical R&D challenges, such as the complexity of predictive materials modeling and the lack of internal expertise on modeling, through a dual offering of software (ASAP, J-OCTA, Gaussian) and services (custom simulation projects & specialized training programs).

Supervisor

Mónica García Mota

Description

Electronic transport simulations are essential for designing electronic devices. There is little user-friendly software worldwide with the capability to address this kind of simulation. Atomistic Simulation Advanced Platform (ASAP) is the proprietary software of SIMUNE interfacing with the implementation of non-equilibrium electronic transport in SIESTA, named TranSIESTA. TranSIESTA allows to determine key properties like zero-bias conductance and the I-V characteristics of nanoscale systems connected to electrodes with different electrochemical potentials. The objective of this individual research project is to enhance ASAP’s features related to electronic transport calculations. First, the doctoral candidate will integrate the capability to combine DFT and TB models within ASAP. This multiscale approach will enable detailed insights into electronic mechanisms across different scales. The TB model is particularly advantageous for studying electronic transport in large systems where DFT would be computationally intensive. Additionally, while ASAP currently computes the conductance of junctions, the doctoral candidate will extend this functionality to include orbital-resolved quantities, providing a detailed orbital-resolved picture of conductance. This implementation will make possible, for example, analysing how orbital-resolved transmission varies with energy for spin-up and spin-down channels and assess the impact of external parameters such as gate voltage, magnetic field, and structural modifications on spin-dependent transmission to overall electronic transport. ASAP will provide the user-friendly interface for introducing the necessary calculation parameters, following the calculation progress and automated analysis of the results.

Requirements

Must-Have Requirements

Bachelor’s degree in Physics, Theoretical Chemistry or Theoretical Physics, Material Science or other related Science with good grades.
M.Sc. degree in Theoretical Chemistry, Theoretical Physics, or Material Science, in the field of Computational Chemistry or a related field with good grades (A web hyperlink of the Master Thesis could be included in the attached CV) (Candidates holding a 5-year MEng degree are not obliged to have a MSc. Degree)
Proficiency in English. Provide certification if possible. English language skills will be verified in the interview if selected.
Strong programming skills (Python, Java, C++, Fortran, etc.). Writing a piece of code will be required as a test for short-listed candidates.
Proven experience in the field of quantum chemical material simulation (DFT or similar). Knowledge of relevant computational software (i.e., BigDFT, SIESTA, etc)
Good knowledge of Linux operating systems (i.e., writing bash scripts).

Desirable Requirements

Good ability to apply, validate and develop theoretical models for material simulations
Independence and creativity, as well as willingness to work in interdisciplinary teams
Pro-active attitude and self-motivation.
Experience in writing publications, presenting posters, attendance at conferences

Planned Secondments

Academic secondment at the International Iberian Nanotechnology Laboratory, under the supervision of Tatiana Rappoport
Academic secondment at Uppsala Universitet, under the supervision of Ján Rusz

Planned Secondments

Academic Secondment

International Iberian Nanotechnology Laboratory

Braga, Portugal

Tatiana Rappoport

Academic Secondment

Uppsala Universitet

Uppsala, Sweden

Ján Rusz

Registering University

Universidad Autónoma de Madrid

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Thank you for your interest in the ORBIS project!

Before applying

Make sure you meet the following eligibility requirements. At the time of recruitment (i.e. contract starting date) you…

must not have been awarded a doctoral degree.
must not have resided or carried out your main activity (work, studies, etc.) in the country of the host organisation for more than 12 months in the 3 years immediately prior to recruitment.
must be proficient in written and spoken English.

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