Jacek Dziedzic
- Position
- Research Fellow
- Institution
- Chemistry (FNES)
- Contact
- Complete this online contact form to contact Jacek.
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.
- Kirchhoff F, Mehl M, Papanicolaou N, Papaconstantopoulos D and Khan F 2001, Phys. Rev. B63 195101.
- Csanyi G, Albaret T, Payne M C and De Vita A 2004, Phys. Rev. Lett 93 175503.
- 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) |
Projects
Can we calculate the pKa of new drugs, based on their structure alone?
With Chris-Kriton Skylaris (Investigator), Chris Pittock
Development of wide-ranging functionality in ONETEP
With Chris-Kriton Skylaris (Investigator)
The ONETEP project
With Chris-Kriton Skylaris (Investigator), Stephen Fox, Chris Pittock, Álvaro Ruiz-Serrano