計算科學

Computational Chemistry

 
 

There are several ongoing projects on accelerating quantum chemistry codes using CUDA-enabled GPUs, including work on Gaussian and GAMESS. The charts below are representative results, followed by links to software and technical reports on CUDA acceleration of computational chemistry.

With the introduction of NVIDIA Tesla Bio Workbench, it provides bio-physicists and computational chemists the tools to push the boundaries of bio-chemical research, optimizing the scientific workflow and accelerating the pace of research. Learn more.


GPU Test DriveRun Your Science Apps 5x Faster. Try the GPU Test Drive

Computational Chemistry simulations 5x faster. Try it now on a free, remotely-hosted cluster.

Direct self-consistent field calculationsQuantum Chem Coulomb Potential
Direct self-consistent field (SCF) calculations
Ufimtsev and Martinez
Two-Electron integral evaluation
Koji Yasuda


Download Molecular Dynamics Software for CUDATechnical Reports on Computational Chemistry on CUDAPresentations

GPU Technology Conference 2012

More presentations are available on GTC On-Demand.

CUDA-Acceleration in Related VerticalsSee Also