Extrapolation of the time-step bias in diffusion quantum Monte Carlo by a differential sampling technique

✍ Scribed by David R. Garmer

• Publisher: John Wiley and Sons
• Year: 1989
• Tongue: English
• Weight: 991 KB
• Volume: 10
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540100205

✦ Synopsis

A new method of eliminating the finite-time-step error inherent in diffusion quantum Monte Carlo is presented, utilizing an improved version of the existing differential techniques. An implementation is described and results of several small but representative calculations are discussed. The pertinent computation requirements on these systems were reduced by up to a factor of five by the new algorithm. It is speculated that this method may be easily applied to other quantum Monte Carlo and discretized path integral Monte Carlo techniques having related finite step-size errors with a possibility of obtaining similar good results.