DTU Energy

PhD scholarship in Machine Learning for Quantum Chemistry of Complex Reactions - DTU Energy

Kongens Lyngby, DanmarkPosted 4 days ago
Full TimeMidDK

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Job Description

Join a research environment focused on developing next-generation computational methods for molecular systems where standard electronic-structure approaches reach their limits. Many chemically importa

Key Highlights

  • Develop new computational approaches for challenging molecular reactions where conventional electronic-structure methods are difficult to apply reliably.
  • Work at the interface of quantum chemistry, machine learning, and quantum technologies.
  • Build automated workflows for analysing chemical reaction paths and comparing electronic structures across changing molecular geometries.
  • Use machine learning to accelerate expensive parts of electronic-structure analysis and identify relevant patterns in molecular data.
  • Collaborate in an interdisciplinary research environment involving computational chemistry, materials modelling, and quantum technologies.

Qualifications

Required Qualifications

  • A background in physics, mathematics, computer science, chemistry, or a related field.
  • Experience with quantum chemistry, electronic-structure theory, molecular modelling, or atomistic simulations.
  • Interest in machine learning, numerical optimization, or data-driven scientific modelling.
  • Programming experience, preferably in Python or a related scientific-computing language.
  • Curiosity about chemical bonding, reaction mechanisms, catalysis, or strongly correlated molecular systems.
  • Interest in developing computational methods rather than applying existing software.
  • Motivation to work in an international, interdisciplinary, and collaborative research environment.

Skills & Technologies

Machine LearningPython

About the Company

DTU Energy

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Job Details

Employment Type

Full Time

Experience Level

Mid

Location

Kongens Lyngby, Danmark

Posted

4 days ago

Country

DK