Quantum chemistry simulations using optimization methods
US8301390B2 · kind B2 · utility
3Cited by
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21Claims
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Key dates
| Filing date | Jan 31, 2008 |
| Grant date | Oct 30, 2012 |
| Priority date | — |
| Expiry date | Apr 23, 2031 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/30
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
Embodiments of the present invention provide, among other things, methods, apparatus, and systems for tuning a semiempirical process for predicting energy for different molecular configurations. In an example method, an energy value and an energy gradient are determined for each of a plurality of molecular configurations using an accurate method. A functional form of the semiempirical process is optimized using the determined energy values and energy gradients via multiobjective optimization. The functional form relates one or more parameters to energy values and energy gradients.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.