cuda_spotlight

CUDA Spotlight: GPU-Accelerated Quantum Chemistry

todd-martinez-stanford

This week’s Spotlight is on Professor Todd Martínez of Stanford.

Professor Martínez’ research lies in the area of theoretical chemistry, emphasizing the development and application of new methods which accurately and efficiently capture quantum mechanical effects.

Professor Martínez pioneered the use of GPU technology for computational chemistry, culminating in the TeraChem software package that uses GPUs for first principles molecular dynamics. He is a founder of PetaChem, the company that distributes this software.

The following is an excerpt from our interview (you can read the complete Spotlight here).

NVIDIA: Todd, tell us about TeraChem.
Todd: TeraChem simulates the dynamics and motion of molecules, solving the electronic Schrodinger equation to determine the forces between atoms. This is often called first principles molecular dynamics or ab initio molecular dynamics.

The primary advantage over empirical force fields (for example, often used for protein structure) is that chemical bond rearrangements and electron transfer can be described seamlessly. Continue reading