PROJECT BG05M2OP001-1.001-0008 | NATIONAL CENTER OF MECHATRONICS AND CLEAN TECHNOLOGIES

Managers:

Prof. Dr. Anela Ivanova (Sofia University St. Kliment Ohridski)

e-mail: aivanova@chem.uni-sofia.bg

phone 2 8161520

 

Assoc. Prof. Dr. Galya Madjarova (Sofia University St. Kliment Ohridski)

e-mail: fhgm@chem.uni-sofia.bg

phone 02 8161431

The cluster system is used for theoretical simulations of structural characteristics and properties of model systems of materials for mechatronics and pure technologies. Quantum chemical, molecular mechanical and molecular dynamic calculations of model systems of different sizes are performed – from single molecules to multimolecular systems consisting of hundreds of thousands of atoms. A wide range of methods is applied, ranging from standard theory of density functional (for isolated and periodic systems), atomistic molecular dynamics simulations to innovative approaches such as ab initio molecular dynamics of ground and excited states, multideterminant solutions, QM / MM and others.

ACTIVITIES

The computer cluster, including the latest generation of servers, provides the ability to perform state-of-the-art calculations to model and predict the properties of a wide range of materials with potential application in pure technology and mechatronics, as well as to study related processes. with them.

This is done by theoretical modeling and forecasting the properties of materials. To perform these studies, computational methods from different levels of theory are used, including geometric and electronic optimization of the modeled systems, as well as calculation of different spectral characteristics and simulation of chemical processes.

SERVICES

  • Quantum chemical modeling and prediction of the properties of a wide range of materials for clean technologies
  • Atomistic molecular-dynamic simulations for tracking processes over time
  • Modeling using quantum dynamic methods
  • Theoretical modeling and prediction of properties and materials using neural networks
  • Research of properties and materials with the help of machine self-learning algorithms

EQUIPMENT

The research infrastructure is a cluster system made up of 18 computing servers with a total of 480 processor cores, graphics cards with a capacity of 168 TFLOPS SINGLE-PRECISION and 12Gb RAM for each core. The servers are connected via an INFINIBAND connection.

NEWS