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.

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

• Learn about GPU acceleration in VMD
• NAMD 2.7 Beta 2 including CUDA Acceleration
• HOOMD: Highly Optimized Object Oriented Molecular Dynamics
• OpenMM library for Accelerating Molecular Dynamics on GPUs
• GROMACS using OpenMM
• AMBER CUDA Port
• LAMMPS GPU Port
• TeraChem: First Quantum Chemistry Code Written Ground-up for CUDA GPUs
• ACE-MD
• MDGPU
• GPUGrid.net
• BigDFT : DFT (Density Functional Theory) Electronic Structure Code -- Paper PDF
• PC GAMESS on CUDA

• Todd Martinez work on Quantum Chemistry on GPUs
• Q-Chem on CUDA
• An implementation of the Smooth Particle-Mesh Ewald (PME) Method on GPU Hardware
• Two-Electron Integral Evaluation on the GPU
• Acceleration of Fragment MO (FMO) Method using CUDA
• NAMD and VMD Publications
• Molecular Dynamics on a GPU Grid

• Enabling Faster Material Science Modeling Using the Accelerated Quantum Espresso – Irish Centre for High-End Computing
• A Quantum Chemistry Domain-Specific Language for Heterogeneous Clusters– Pacific Northwest National Labs
• VASP Accelerated with GPUs– University of Chicago
• Large-Scale First Principle Pseudopotential DFT Calculations on GPU Cluster– Chinese Academy of Sciences
• Quantum Chemistry: Automated Code Generation and Optimization for GPU Kernels – Stanford

More presentations are available on GTC On-Demand.

• Molecular Dynamics
• MATLAB Acceleration
• Bio-informatics and Life Sciences

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