Large nonadiabatic quantum molecular dynamics simulations on parallel computers.
Fuyuki ShimojoSatoshi OhmuraWeiwei MouRajiv K. KaliaAiichiro NakanoPriya VashishtaPublished in: Comput. Phys. Commun. (2013)
Keyphrases
- parallel computers
- molecular dynamics simulations
- molecular dynamics
- parallel computing
- parallel implementation
- high performance computing
- computer architecture
- massively parallel
- parallel processing
- parallel algorithm
- data transfer
- shared memory
- distributed memory
- databases
- artificial intelligence
- linear algebra
- parallel machines
- secondary structure
- scientific data
- fine grained
- data mining