Novel, Perfectly Parallelizable, Linearly Scaling Method for Electron Correlation

 

David R. "Chip" Kent IV

Michael T. Feldmann

Richard P. Muller

William A. Goddard III

 

A perfectly parrallelizable, linearly scaling, electron correlation method has been developed using quantum monte carlo (QMC). A trial wavefunction is obtained from standard quantum mechanical methods such as HF, MP2, or DFT. Pair-wise QMC is then employed on each pair of electrons in the system to obtain an energy, which includes correlation. A constant scaling method is obtained when a set number of electron pairs are used. This is useful for examining the electrons involved in a chemical reaction. Similarly, a linearly scaling method is obtained when only electrons with maximum spatial overlap are paired. Such electrons have been shown to yield the majority of the correlation energy of the system.