High-Performance
Computing (HPC)
The laboratory is equipped with a homogeneous Tier-2 high-performance computing (HPC) cluster based on Fujitsu Primergy RX2530 M1 servers, running specialized software applications. The lab’s local network also includes fast hybrid (CPU & GPU) workstations. Additionally, it has specialized equipment for testing the operational status of electronic boards and for temperature control of electronic components.
The laboratory team has expertise in HPC+ technologies and their applications in natural sciences, mathematics, engineering, medicine, and economics, and provides training for access to petascale supercomputers within the EuroHPC Joint Undertaking.
Services provided
- 24/7 access to the HPC cluster computing resources – cloud service;
- On-site use of specialized software (workstations) for analysis of sensitive data;
- Software containers for applications in medicine, economics, and finance;
- User support for developing customized analysis models;
- Training users in parallel computing systems, including MPI/OpenMP/PyTorch;
- Optimization for using multiple computers connected in parallel to process complex system data.
Activities
Conducting research using scalable modeling and simulation methods with massive parallelism and data storage
Training for beginners and advanced users in high-performance computing for pharmacy, chemistry, physics, applied mathematics, economics, finance, and climatology;
Support in preparing proposals for international projects and open calls, such as Fortissimo and EuroHPC JU;
Regular intensive training on specialized software;
Collaborative research and projects in partnership with European supercomputing centers.
Publications
Transforming ceria into 2D clusters enhances catalytic activity. Nature640, 947–953 (2025)
Khivantsev, K., Pham, H., Mark H. Engelhard, Hristiyan A. Aleksandrov, Libor Kovarik,Mark Bowden, Xiaohong Shari Li, Jinshu Tian, Iskra Z. Koleva, Inhak Song, Wenda Hu, Xinyi Wei Yipeng Sun, Pascaline Tran, Trent R. Graham, Dong Jiang, David P. Dean, Christian J. Breckner, Jeffrey T. Miller, Georgi N. Vayssilov, János Szanyi, Abaya Datye, Yong Wang
A manganese hydride molecular sieve for practical hydrogen storage under ambient conditions
Morris, L., Hales, J.J., Trudeau, M.L., Georgiev, P.A., Kaltsoyannis, N., Antonelli, D.M. Energy Environ. Sci., 2019, 12, 1580
MODEL OF ADSORPTION OF METAL CLUSTERS ON DEFECTIVE NANOTUBE
HRISTO ILIEV AND ANA PROYKOVA
https://intranet.fmi.uni-sofia.bg/index.php/s/T8cHlZdQE4gcTSD
DYNAMICS OF NANOCLUSTERS-UNDERSTANDING THE STABILITY OF MATTER
Effect of larger pore size on the sorption properties of isoreticular metal‐organic frameworks with high number of open metal sites.
Pascal D. C. Dietzel, Peter A Georgiev, Morten Frøseth, Rune E Johnsen, Helmer Fjellvåg, Richard Blom, Chem. Eur. J. 10.1002/chem.202001825
Equipment
- HPC computing cluster NESTUM with 24 compute nodes, based on Fujitsu Primergy RX2530 M1 servers, each equipped with dual Intel Xeon E5-2698v3 @ 2.3 GHz processors;
- Operating Systems: Ubuntu 16.04 LTS and Ubuntu 24.04 LTS;
- Applied software packages;
- Multi-core workstations (Ubuntu & Windows);
- Laboratory PCs – 6 units for local work (Ubuntu & Windows);
- Electronic whiteboard;
- Audio-visual system (Meeting Owl);
- Thermal chamber;
- Projector;
- Library with specialized literature for on-site use.
Management
Head: Prof. Ana Proykova, PhD, DSc
Scientific fields:
computational physics and chemistry, nanoscience, human and environmental health risk assessment from emerging technologies; mathematical methods for analyzing complex systems – molecular dynamics, Monte Carlo methods, density functional theory.
Achievements:
154 published articles, 115 conference abstracts, 5 books, 14 successfully completed projects in nuclear physics, mesophysics, nanotechnologies, and medical sciences. Funded by programs such as Fulbright, DoE (US), JSPS, NATO, FP3, FP6, FP7, Horizon 2020, Digital Europe, and Bulgarian National Science Fund (FNI-BG, FNI-SU), and OP NOIR.
