Computational Modelling Group

Jacek Dziedzic

Research Fellow
Chemistry (FNES)
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Jacek is a postdoctoral research assistant in the School of Chemistry. He received his MSc degree in Computational Physics from the Gdansk University of Technology (GUT) in Poland in 2002, the title of the thesis being Parallel Computations for Electron Scattering in Xenon. He then started research into hybrid QM/MM methods under the supervision of prof. Rybicki in the Department of Solid State Physics at GUT. His work involved embedding QM-based techniques (NRL tight-binding [1] in particular) in MD simulations for metallic systems. In the period of 2003-2005 he implemented the NRL-TB formalism in the in-house program nanoMD (due to M. Bialoskorski), giving rise to the nanoTB computer code. He subsequently extended the code, devising and implementing an extension to the Learn-on-the-Fly (LOTF) formalism [2] to metallic systems, in collaboration with M. Bobrowski and M. Bialoskorski. This extension, termed Divide-and-Conquer LOTF, was then used to study nanoindentation of Cu, earning Jacek a PhD in Solid State Physics from GUT in 2009. Jacek's current work focuses on implementing implicit solvent techniques in the ONETEP [3] program.

  1. Kirchhoff F, Mehl M, Papanicolaou N, Papaconstantopoulos D and Khan F 2001, Phys. Rev. B63 195101.
  2. Csanyi G, Albaret T, Payne M C and De Vita A 2004, Phys. Rev. Lett 93 175503.
  3. Skylaris C-K, Haynes P D, Mostofi A A, Payne M C 2005, J. Chem. Phys. 122 084119.

Research Interests

Life sciences simulation: Bioinformatics, Biomolecular simulations, Nanoscale Assemblies, Systems biology

Physical Systems and Engineering simulation: Energy, Materials, Metals, Semiconductors, Structural dynamics, Tribology

Algorithms and computational methods: Cellular automata, Density functional Theory, Evolutionary Algorithms, FFT, Finite differences, Molecular Dynamics, Molecular Mechanics, Multi-physics, Multi-scale, Multigrid solvers, Optimisation, Quantum Chemistry

Simulation software: AMBER, Onetep

Visualisation and data handling software: Gnuplot, Povray, VMD, Xmgrace

Software Engineering Tools: CVS, Git, SVN

Programming languages and libraries: C, C++, Fortran, Mathematica, MPI, OpenMP

Computational platforms: HECToR, Iridis, Linux

Transdisciplinary tags: Complex Systems, Computer Science, HPC, Medicine, Scientific Computing, Software Engineering

Working with...

Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)