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IakOBiaN/README.md

Hi, I'm Sergei (Sergey) Akimenko 👋

Computational chemist (PhD) · Research software engineer · Wellington, New Zealand

Open to research software engineering and scientific computing roles in New Zealand (eligible to work in NZ) - reach out via LinkedIn.

For over eight years I have developed simulation software for the statistical mechanics of adsorption systems, using tensor-network and Monte Carlo methods. I enjoy turning research prototypes into reliable, tested software and collaborating with domain scientists.

Highlights

  • 15+ peer-reviewed publications built on code I wrote or co-developed
  • Principal investigator of a funded research project on tensor-network methods (tensors.susmost.com)
  • First author of the software paper for SuSMoST (J. Comput. Chem., 2020)
  • Open-source packages on PyPI, with CI and test suites

Featured projects

TeNeT - tensor-network renormalization (TRG / HOTRG / transfer matrix) for lattice models of adsorption systems. Python, MIT-licensed, CI with automated tests. Built within the research project I led as PI; powered calculations in 9 papers (Phys. Rev. E, Phys. Rev. B, J. Phys. Chem. C, EPL, ...).

FSMP-kMC - C++ kinetic Monte Carlo engine for the thermodynamics of rigid molecular crystals and adsorption layers, with a desktop GUI, binary releases, and regression tests (Phys. Chem. Chem. Phys., 2023).

HTN - hierarchical tensor networks; accompanies EPL 148, 61001 (2024). CI on Linux + Windows, ~92% test coverage.

SuSMoST - Surface Science Modeling and Simulation Toolkit: pip install SuSMoST; first author of the accompanying paper (J. Comput. Chem., 2020).

hard-hexagon - Baxter's exact solution of the hard hexagon model as a pip-installable Python package.

black-hole - a just-for-fun side project: physically accurate Kerr black hole renderer (Python + Numba, backward ray tracing of null geodesics).

Toolbox

Languages - Python (NumPy / SciPy, Numba, pytest, packaging / PyPI), C++

Methods - Monte Carlo & tensor-network methods, DFT-informed lattice models

Tools - Git, GitHub Actions CI

Find me

LinkedIn · ORCID

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  1. tenet tenet Public

    TeNeT is a tensor-network renormalization code for the statistical mechanics of lattice models. The main application is adsorption of molecules on surfaces.

    Python 2 1

  2. fsmp-kmc fsmp-kmc Public

    Kinetic Monte Carlo code for the atomistic thermodynamics of rigid molecular crystals and 2D adsorption layers, using field-stabilized phase coexistence (FSMP-kMC) to compute free energy, entropy a…

    Python 1

  3. HTN HTN Public

    Hierarchical Tensor Networks approach: example code for diamond and folded square hierarchical lattices

    Jupyter Notebook

  4. hard-hexagon hard-hexagon Public

    The Python implementation of an exact solution for the hard hexagon model, proposed by Baxter in 1980. It is a 2D lattice model of a gas, where particles are allowed to be on the vertices of a tria…

    Python 2

  5. black-hole black-hole Public

    Physically accurate Kerr black hole renderer - backward ray tracing of null geodesics with Doppler and gravitational shift, after the Interstellar DNGR paper. Python + Numba.

    Python