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 for atoms or molecules in a strong magnetic field. This algorithm was programmed and tested in calculations of hydrogen deuteride (HD) in a stationary magnetic field. The splitting of the HD singlet and triplet energy levels were studied. This advancement involves using explicitly correlated Gaussian functions with shifted centers to represent the wave function dependent on the spatial coordination of the electrons and the nuclei. The work involved high-accuracy calculations performed with the use of supercomputers.
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
- Research in and design for high magnetic fields
Advantages:
- Practical for modern computers
- High accuracy
