Atomistic Simulation Scientist for 2D Semiconductors

Nexstrom; Singapore; On-site; SGD 120,000 - 180,000; Full time

Benefits offered by this job

AWS

Performance bonus

Medical and insurance coverage

Job summary

Nexstrom, a Singapore-based deep-tech company, seeks a Computational Materials Scientist to advance 2D semiconductor materials through first-principles calculations and atomistic simulations. You will collaborate with experimental teams and external platforms to develop physically meaningful models and translate results into actionable insights for growth and processing.

The role emphasizes building automated computational workflows, modelling surfaces and interfaces, and applying advanced

Qualifications

• PhD in Computational Materials Science, Physics, Chemical Engineering or related field.
• Strong hands-on experience with DFT using VASP, Quantum ESPRESSO, QuantumATK, CASTEP or equivalent.
• Experience modelling surfaces, interfaces, adsorption and diffusion.
• Experience with NEB/CI-NEB and activation-barrier calculations.
• Experience with AIMD and molecular dynamics.
• Strong Python programming for scientific computing and automation.
• Proficiency in Linux and HPC environments with scripting and version control.
• Ability to develop and automate computational workflows independently.

Responsibilities

• Perform first-principles and atomistic simulations, including DFT, NEB/CI-NEB, AIMD and classical MD.
• Develop atomistic models of surfaces, interfaces, defects and adsorbates relevant to semiconductor materials.
• Investigate adsorption, diffusion, reaction energetics and activation barriers.
• Develop and automate Python-based simulation workflows: structure generation, job submission, data extraction, analysis and visualization.
• Integrate workflows with external scientific computing platforms via APIs/SDKs/CLI.
• Apply ML interatomic potentials, enhanced sampling and kinetic Monte Carlo where appropriate.
• Translate experimental observations into computational models for materials/process optimization.
• Collaborate with experimental researchers to interpret results and refine strategies.

Skills

Python scripting

DFT calculations

HPC environments

Workflow automation

Machine-learning potentials

Experiment collaboration

Education

PhD in Computational Materials Science

PhD in Physics

PhD in Chemical Engineering

Tools

VASP

Quantum ESPRESSO

QuantumATK

CASTEP

Job description

Nexstrom, a Singapore-based deep-tech company, seeks a Computational Materials Scientist to advance 2D semiconductor materials through first-principles calculations and atomistic simulations. You will collaborate with experimental teams and external platforms to develop physically meaningful models and translate results into actionable insights for growth and processing.

The role emphasizes building automated computational workflows, modelling surfaces and interfaces, and applying advanced