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Author

D. Morozov

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2 papers indexed here

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Open access Oct 2026

Tensor train compression of molecular orbitals.

This work systematically investigates the tensor train (TT) compressibility of grid-represented Hartree-Fock (HF) and Density Functional Theory (DFT) orbitals across a range of molecular systems and TT formats (standard, quantized, and z-permuted quantized). To overcome limitations of current TT solvers, we employ a no...

Ruslan A. Mallaev, D. Morozov, Dmitry A. Zheltkov et al. · 0 citations
Open access Sep 2026

Seamless QM/MM Simulations via a GROMACS-CP2K Interface

This work presents a robust and fully periodic QM/MM interface between the open-source molecular dynamics engine GROMACS and the electronic structure theory code CP2K that enables efficient and reproducible QM/MM molecular dynamics and enhanced sampling simulations with a consistent treatment of long-range electrostati...

D. Morozov, C. Blau, Ole Schütt et al. · 0 citations

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