Alin Marin Elena's

Republic of Numbers and Letters



“…if the universities will not study useless subjects, who will?”
G. F. Fitzgerald,   Nature ,   45/46 , 392 (1892)

  • reactive molecular dynamics for energy materials methods with implementation in DL_POLY4
  • new algorithms and optimisation for molecular dynamics for Xeon Phi. The main code we use is DL_POLY and is part of Intel Parallel Computing Centre at ICHEC
  • Deprotonation of weak acids in aqueous solutions using rare events simulation techniques combined with ab-initio molecular dynamics
  • parallel algorithms
  • sparse matrix algorithms for molecular physics computations, parallel and sequential
  • data vizualisation
  • methods for computing the electronic structure of finite size systems. Tight-binding, DFT and HF.