NSSEFF COMPUTATIONAL AND THEORETICAL DESIGN OF PHOTO AND MECHANORESPONSIVE MOLECULAR DEVICES
Technical Report,01 May 2010,30 Apr 2016
Leland Stanford Junior Univ Stanford United States
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This project developed GPU-based methods for electronic structure and ab initio molecular dynamics. We extended such approaches to include density functional theory, transition metal containing systems, large proteins, multireference wavefunction techniques, excited electronic states, and continuum solvation methods. During this project, we also discovered the tensor hypercontraction formalism which leads to orders of magnitude improvement in the performance of wavefunction-based electronic structure methods. We introduced the idea of interactive ab initio molecular dynamics and demonstrated a proof of concept. We also introduced the ab initio nanoreactor, which harnesses the GPU-based developments in electronic structure theory and ab initio molecular dynamics to perform discovery of new chemical reactions.
- Atomic and Molecular Physics and Spectroscopy
- Radiation and Nuclear Chemistry