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IakOBiaN/README.md

Hi, I'm Sergei Akimenko 👋

Computational chemist (PhD) and research software engineer in Wellington, New Zealand. For over eight years I have developed simulation software for the statistical mechanics of adsorption systems (tensor-network and Monte Carlo methods) with 15+ peer-reviewed publications built on code I wrote or co-developed.

Featured projects

TeNeT – tensor-network renormalization (TRG / HOTRG / transfer matrix) for lattice models of adsorption systems. Built within a Russian Science Foundation project I supervised (tensors.susmost.com); 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 (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 physically accurate black hole renderer built from first principles

Toolbox

Python (NumPy / SciPy, pytest, packaging) · C++ · Monte Carlo & tensor-network methods · GitHub Actions CI · DFT-informed lattice models · machine learning

Find me

LinkedIn · ORCID · Wellington, New Zealand

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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