Realtime feedback from iterative electronic structure calculations
Abstract
Realtime feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm employed and the necessity to provide data in fixed and short time intervals for realtime rendering. We introduce the concept of a mediator as a component able to deal with infrequent and unpredictable reference data to generate reliable feedback. In the context of realtime quantum chemistry, the mediator takes the form of a surrogate potential that has the same local shape as the firstprinciples potential and can be evaluated efficiently to deliver atomic forces as realtime feedback. The surrogate potential is updated continuously by electronic structure calculations and guarantees to provide a reliable response to the operator for any molecular structure. To demonstrate the application of iterative electronic structure methods in realtime reactivity exploration, we implement selfconsistent semiempirical methods as the data source and apply the surrogatepotential mediator to deliver reliable realtime feedback.
 Publication:

arXiv eprints
 Pub Date:
 October 2015
 arXiv:
 arXiv:1510.06384
 Bibcode:
 2015arXiv151006384V
 Keywords:

 Physics  Computational Physics;
 Condensed Matter  Materials Science;
 Physics  Chemical Physics
 EPrint:
 9 pages, 10 figures, 2 tables