- Developed a new accurate method to predict thermodynamics properties, such as heats of formation.
Significance and Impact:
- The PDG Method is is much faster and requires much less computer memory than existing methods, while retaining chemical accuracy.
- Unlike the original method, the new method scales very well with the number of compute cores, making the new method applicable to much larger molecules than was previously possible.
- The PDG (Pham-Datta-Gordon/Pretty Darn Good) method is based on coupled cluster and second order perturbation theory methods, all with the the resolution of the identity approximation.
- The method is in the popular GAMESS program and is likely to be widely used.
- The PDG development was supported by USDOE BES.
B.Q. Pham, D. Datta, M.S. Gordon, "PDG: A Composite Method Based on the Resolution of the Identity," Special JPC issue celebrating 125 years of JPC: Invited.