Vinayak S.

Research project

User friendly graphical user interface for multiscale transport approach

Project supervisor

Mónica García Mota

Recruitment date

01/09/2026

I am Vinayak S., a computational materials scientist from India with a dual master’s degree in Physics and Materials Engineering from the Indian Institute of Technology Jodhpur.

During my studies and subsequent research experience, I have focused on density functional theory, atomistic simulations, and machine learning interatomic potentials, with the scope to combine these for multiscale materials modelling.

I am joining ORBIS as a doctoral candidate at SIMUNE for IRP15, supervised by Dr. Mónica García Mota. In this project, I will work on a user-friendly tight-binding DFT model and graphical tools that enable accelerated and efficient multiscale transport simulations of realistic material systems. I am especially motivated by the opportunity to contribute to methods and software that can be adopted by both experts and non-specialists for the exploration of diverse applications in this domain.

Through ORBIS, I look forward to collaborating closely with partners across the network; learning from different perspectives on quantum theory and spintronics as well as transport mechanisms; and gaining experience in both academic and industrial environments. In the long term, I hope to help shape the next generation of computational tools that make accurate materials simulations more accessible, transparent, and impactful for research and technology development.

Project 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.

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).

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

Spain