Using quantum chemistry muscle to flex massive systems: How to respond to something perturbing
- Iowa State Univ., Ames, IA (United States)
Computational chemistry uses the theoretical advances of quantum mechanics and the algorithmic and hardware advances of computer science to give insight into chemical problems. It is currently possible to do highly accurate quantum chemistry calculations, but the most accurate methods are very computationally expensive. Thus it is only feasible to do highly accurate calculations on small molecules, since typically more computationally efficient methods are also less accurate. The overall goal of my dissertation work has been to try to decrease the computational expense of calculations without decreasing the accuracy. In particular, my dissertation work focuses on fragmentation methods, intermolecular interactions methods, analytic gradients, and taking advantage of new hardware.
- Research Organization:
- Ames Lab., Ames, IA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC02-07CH11358
- OSTI ID:
- 1409202
- Report Number(s):
- IS-T 3202
- Country of Publication:
- United States
- Language:
- English
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