Method for automatically and efficiently fitting repulsive potentials through DFTB
US10978177B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | May 11, 2018 |
| Grant date | Apr 13, 2021 |
| Priority date | — |
| Expiry date | May 12, 2038 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C10/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A method for automatically and efficiently fitting repulsive potentials through DFTB includes: optimizing a molecule containing an atomic pair, and performing spacing scan on the atomic pair according to an acting interval of repulsive potentials; performing high-accuracy energy calculation on a scanning result; performing difference calculation on obtained energy to obtain second-order derivatives of force and energy; saving a structure, the energy, the second-order derivatives of force and energy into a database; acquiring energy without a repulsive potential as well as the second-order derivatives of force and energy to obtain target values of the repulsive potentials; transforming the separated target values of the repulsive potentials into splines; splicing multiple splines on a mean position between equilibrium position points to obtain new train data; constructing a train set by means of necessary samples and choosable samples; and fitting the repulsive potentials through singular value decomposition.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.