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.

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

BUY A PERSONAL SUPERCOMPUTER TODAY Look for NVIDIA Tesla Personal Supercomputers from NVIDIA Tesla Preferred Providers.

• 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

• Keynote: High-Throughput Science , Hanspeter Pfister, Harvard University
• GPU Accelerated Molecular Dynamics with AMBER, The Scripps Research Institute and San Diego Supercomputer Center
• GPU Accelerated Visualization and Analysis in VMD, University of Illinois at Champaign-Urbana
• Computational Biophysics and Long Range Electrostatics on GPUs, NVIDIA
• Volunteer Computing for GPUs: Petaflops for Free, UC Berkeley
• Harnessing the GPU for Surgical Training and Preoperative Planning, CSIRO
• GPU Accelerated Solvers for ODEs Describing Cardiac Membrane Equations, UC San Diego
• Reconstructing the Brain: Extracting Neural Circuitry with CUDA and MPI, Harvard University
• Unlocking Biologically-Inspired Computer Vision: a High-Throughput Approach, MIT
• A Large Scale Simulation of Lattice QCD with a GPU Cluster, National Taiwan University

• Overview of NVIDIA CUDA Support in AMBER - Lessons Learned, Capabilities Gained, Ross Walker, University of California San Diego, San Diego Supercomputing Center
• Harnessing GPU Speed to Accelerate LAMMPS Particle Simulation, Paul Crozier, Sandia National Laboratory
• Accelerating Molecular Modeling Applications with GPU Computing, John Stone, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana Champaign

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

• Tesla/CUDA Success stories
• Other Tesla Vertical Solutions
• CUDA Software Development Tools & Libraries