Invention:
This invention is an algorithm developed and implemented for a new non-Born-Oppenheimer method for atomic quantum-mechanical calculations to predict fine structure corresponding to atomic transitions. This algorithm was programmed and tested by comparing calculations with experimental spectra of 3P states of helium and beryllium atoms, with very accurate results obtained. This advancement involves using correction factors to all-electron explicitly correlated Gaussian functions as a practical approach to obtaining highly accurate predictions using supercomputers, rather than requiring quantum computers.
Background:
Computer simulation to rationalize and predict the behavior and course of atoms and molecules in chemical and materials systems has been of critical importance in the chemical and allied industries for several decades. The advent of supercomputers and parallel processing has opened the door further for accurate predictions of chemical behavior which could previously only been usefully interrogated with empirical methods. In the last decade, various research groups have developed algorithms for predicting the structure and behavior at the atomic and molecular level taking into account quantum effects of atomic systems and states of electrons.
Applications:
- Atomic transition state behavior predictions
- Catalyst design
- Electronic materials design
- Biotech molecular design
- Quantum logic spectroscopy and design
Advantages:
- Practical for modern computers
- High accuracy
