Evan M. R. Petrimoulx, Aaron T. Bondy, Eric A. Ene, Lamies A. Sati, Gordon W.F. Drake
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引用次数: 0
摘要
我们报告了一种改进的 H- 基态能量变分上界,它使用了具有三个不同距离尺度的三重基集形式的 Hylleraas 样波函数。我们采用了贝利的扩展精度 DQFUN,允许小数点后 70 位的运算,以保持足够的精度。我们的结果超过了之前的记录[A. M. Frolov, Euro. J. Phys. D 69, 132 (2015)],表明Hylleraas三重基集的收敛性与广泛使用的伪随机全指数基集相当,但抗圆周误差的数值稳定性要好得多。研究认为,三个距离尺度具有明确的物理解释。新的变分边界为--0.527 751 016 544 377 196 590 814 478 a.u。此外,还针对氢、氘和氚负离子H-、D-和T-的有限质量情况提出了新的变分边界。
Ground-state energy of H-: a critical test of triple basis sets
We report an improved variational upper bound for the ground state energy of H- using Hylleraas-like wave functions in the form of a triple basis set having three distinct distance scales. The extended precision DQFUN of Bailey, allowing for 70 decimal digit arithmetic, is implemented to retain sufficient precision. Our result exceeds the previous record [A. M. Frolov, Euro. J. Phys. D 69, 132 (2015)], indicating that the Hylleraas triple basis set exhibits comparable convergence to the widely used pseudorandom all-exponential basis sets, but the numerical stability against roundoff error is much better. It is argued that the three distance scales have a clear physical interpretation. The new variational bound is --0.527 751 016 544 377 196 590 814 478 a.u. New variational bounds are also presented for the finite mass cases of the hydrogen, deuterium and tritium negative ions H-, D- and T-.
期刊介绍:
The Canadian Journal of Physics publishes research articles, rapid communications, and review articles that report significant advances in research in physics, including atomic and molecular physics; condensed matter; elementary particles and fields; nuclear physics; gases, fluid dynamics, and plasmas; electromagnetism and optics; mathematical physics; interdisciplinary, classical, and applied physics; relativity and cosmology; physics education research; statistical mechanics and thermodynamics; quantum physics and quantum computing; gravitation and string theory; biophysics; aeronomy and space physics; and astrophysics.