Jakub Martinka

Heyrovský Institute, Czech Academy of Sciences
Department of Physical and Macromolecular Chemistry, Faculty of Sciences, Charles University

prof_pic.jpg

Room: 103

Dolejškova 2155/3, 182 23

Prague 8, Czech Republic

Hi, I'm a Ph.D. student at the Faculty of Science, Charles University in Prague. I work in the Department of Theoretical Chemistry of the Heyrovský Institute, Czech Academy of Sciences, as a member of Jiří Pittner's group.

My research focuses on machine learning for nonadiabatic molecular dynamics. I develop ML models for excited-state potential energy surfaces and the couplings between them, which make surface hopping simulations of photochemical processes faster and allow them to reach longer timescales.

Machine Learning Nonadiabatic Molecular Dynamics Quantum Chemistry Excited States

Research

Our group studies ultrafast dynamics of molecules and clusters including nonadiabatic and spin–orbit effects. If you would like to learn more about our research or my projects, feel free to reach out!

Machine learning for excited states

Models for potential energy surfaces, nonadiabatic and spin–orbit couplings that make long simulations affordable.

Nonadiabatic dynamics

Surface hopping simulations of what molecules do after absorbing light, including intersystem crossing.

Software

We contribute to the Newton-X and MLatom packages.

Other topics of our group include quantum chemical methods for strongly correlated systems (multireference and DMRG-based externally corrected coupled cluster methods) and quantum computer algorithms for quantum chemistry.

Science outreach

Teaching and communicating science is incredibly fulfilling to me, and I hope to continue in the future.

Zeptej se vědce

"Ask a Scientist": a Czech popularization project where scientists answer (sometimes ridiculous) questions.

Otevřená věda

"Open Science": a project of the Czech Academy of Sciences for motivated high school students.

Beyond science

  • I come from Moravia, the land of wine and slivovice. I grew up in Zlín, known for its Baťa heritage and functionalist architecture, and studied at Gymnasium Zlín - Lesní čtvrť. One of my favourite nerdy landmarks there is a sculpture based on the Fibonacci sequence.
  • Amateur chess player; I've had the opportunity to assist at a few chess events, sometimes as a referee.
  • I love traveling and striking up interesting conversations with people I meet along the way; see my travel map.
  • If you want to talk with me about something other than science, try travelling, chess, rock climbing or football.

I wrote these pages as an experiment because I enjoy reading about other people.