Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units.
Madushanka ManathungaHasan Metin AktulgaAndreas W. GötzKenneth M. Merz Jr.Published in: J. Chem. Inf. Model. (2023)
Keyphrases
- quantum mechanics
- graphics processing units
- general purpose
- gpu implementation
- graphics hardware
- parallel computing
- real time
- computing systems
- parallel processing
- parallel implementation
- floating point
- massively parallel
- efficient implementation
- graphics processors
- compute unified device architecture
- particle swarm optimisation
- quantum probability
- high performance computing
- decision theory
- general purpose computing
- search engine
- utility function
- information systems
- cpu implementation