期刊
PHYSICAL REVIEW B
卷 85, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.081103
关键词
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资金
- Distributed European Infrastructure for Supercomputing Applications under their Extreme Computing Initiative
Highly accurate results for the homogeneous electron gas (HEG) have only been achieved to date within a diffusion Monte Carlo (DMC) framework. Here, we introduce a recently developed stochastic technique, full configuration interaction quantum Monte Carlo (FCIQMC), which samples the exact wave function expanded in plane-wave Slater determinants. Despite the introduction of a basis-set incompleteness error, we obtain a finite-basis energy, which is significantly and variationally lower than any previously published work for the 54-electron HEG at r(s) = 0.5 a.u., in a Hilbert space of 10(108) Slater determinants. At this value of r(s), as well as of 1.0 a.u., we remove the remaining basis-set incompleteness error by extrapolation, yielding results comparable to state-of-the-art DMC backflow energies. In doing so, we demonstrate that it is possible to yield highly accurate results with the FCIQMC method in periodic systems.
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