Computational Scientist: Continuum & Multiscale Modeling of Materials

PhaseTree; Søborg, København; On-site; DKK 900,000 - 1,200,000; Full time

Benefits offered by this job

High growth

Impactful mission

Warrant program

Copenhagen location

Flat hierarchy

Wellness perks

Job summary

PhaseTree, a pioneering materials discovery company in Copenhagen, Denmark, seeks an ambitious Computational Scientist to strengthen continuum-scale modeling and connect microstructure physics to real-world properties. You will develop phase field, CFD, cellular automata, and crystal plasticity methods to accelerate materials design.

You will collaborate with AI scientists, materials scientists, and software developers to integrate outputs into PhaseTree's discovery platform and contribute

Qualifications

• PhD in Materials Science, Physics, Mechanical Engineering, Chemical Engineering or related field
• Experience with continuum modeling in materials science
• Experience with metal alloys and solidification microstructures
• Ability to translate physics into well-posed mathematical models
• Strong collaboration in multidisciplinary teams

Responsibilities

• Develop and apply continuum-scale models for microstructure evolution, solidification, and thermo-mechanical behavior
• Build multiscale frameworks linking continuum to atomistic inputs (CE, MC, MD, DFT)
• Collaborate with AI scientists, materials scientists, and software developers to integrate simulation outputs
• Contribute to software by translating physics models into scalable modules on HPC
• Explore coupling physics-based models with ML surrogates to accelerate design

Skills

Continuum modeling

Materials focus

Scientific rigor

Collaboration

Python

C/C++

Fortran

HPC

Education

PhD in Materials Science/ Physics/ Mechanical/Chemical Eng

Tools

Python

C/C++

Fortran

HPC clusters

DFT/MD/MC inputs

Job description

We are a pioneering materials discovery company headquartered in Copenhagen, Denmark. Our mission is to accelerate the design and discovery of advanced, sustainable materials by leveraging cutting-edge simulation tools and self-driving labs.

We are dedicated to bridging the gap between scientific breakthroughs and practical, real-world applications. Join our dynamic, international, and diverse team where collaboration and innovation are at the heart of innovating for a sustainable future, one material at a time.

Role Overview

We are seeking an ambitious Computational Scientist to strengthen our continuum-scale modeling capabilities and help connect the physics happening at the microstructure level to the properties that matter in the real world.

This is a high-impact role embedded in PhaseTree's Science team. You will develop, apply, and extend continuum-scale simulation methods such as phase field modeling, computational fluid dynamics, cellular automata, and crystal plasticity to accelerate the design of advanced materials. Your work will feed directly into our core materials design pipeline and will be integrated with atomistic and AI-driven approaches to close the loop from electrons to engineering parts.

Key Responsibilities

Develop and apply continuum-scale models to simulate microstructure evolution, solidification, and thermo-mechanical behavior of materials.

Build multiscale frameworks that bridge length and time scales, linking continuum models to atomistic inputs from methods such as cluster expansion (CE), Monte Carlo (MC), molecular dynamics (MD), or density functional theory (DFT).

Collaborate closely with a multidisciplinary team of AI scientists, materials scientists, and scientific software developers to integrate simulation outputs into PhaseTree's discovery platform.

Contribute to software by translating physics models into robust, scalable, and production-ready simulation modules on HPC infrastructure.

Explore the frontier by identifying opportunities to couple physics-based models with machine learning surrogates to dramatically accelerate simulation-driven materials design.

Qualifications

Required Skills:

Continuum Modeling Expertise: Hands-on experience with one or more of the following: phase field modeling, computational fluid dynamics, cellular automata, or crystal plasticity simulations.

Materials Focus: Experience applying these methods to real materials systems, including solidification, microstructure evolution, solid-state phase transformations, deformation, and related phenomena.

Scientific Rigor: Ability to translate physical phenomena into well-posed mathematical models and validate them against experimental or reference data.

Collaboration: Eagerness to work in a multidisciplinary team with both scientists and non-specialists.

Preferred Skills:

These qualifications are a strong plus, demonstrating your readiness for the role:

Advanced Degree: Ph.D. in Materials Science, Physics, Mechanical Engineering, Chemical Engineering, or a related field.

Metal Alloys: Experience modeling metal alloy systems, including solidification microstructures, solid-state phase transformations, deformation textures, and corrosion.

Multiscale Methods: Demonstrated experience coupling continuum models to lower-length-scale inputs (CE, MC, MD, DFT), or building hierarchical multiscale frameworks.

Atomistic Methods: Familiarity with DFT, MD, or Monte Carlo simulations, particularly where these inform continuum-scale parameters or boundary conditions.

Physics-Informed ML: Experience building or using physics-informed machine learning surrogates for accelerating simulations.

Programming & HPC: Scripting and programming skills (e.g. Python, C/C++, or Fortran) and experience running or automating simulations on High-Performance Computing (HPC) clusters. Candidates who can flex between using the methods and contributing to software development are particularly valued.

What We Offer

High-Growth Environment: A unique opportunity to be part of one of the most promising start-ups in materials discovery on an ambitious path to achieve unicorn status.

Impactful Mission: Involvement in solving some of the world’s most complex challenges, directly supporting a greener and more sustainable future.

Financial Upside: Possibility to enter our warrant program at an early stage.

Culture: A welcoming, diverse, and entrepreneurial workplace located in vibrant Copenhagen, Denmark.

Work Style: A vibrant atmosphere with a flat hierarchy, open collaboration, and active idea-sharing.

Fuel:Free coffee, snacks, and even a massage chair to power your creative energy!