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 pertine
โฆ LIBER โฆ
The static dipole polarizabilities of helium and molecular hydrogen by differential diffusion Monte Carlo
โ Scribed by C. Huiszoon; W.J. Briels
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 521 KB
- Volume
- 203
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
The differential diffusion Monte Carlo method, involving correlated random walks, is used to calculate the static polarizabilities of molecular hydrogen and helium by application of a finite electrostatic field. The results are for molecular hydrogen (~,=4.60(3) au; (Y, =6.38(S) au; for helium LY= 1.38( 1) au. The results agree, within the statistical errors, with those obtained by application of high quality ab initio methods.
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