Holzmann M, Ceperley D M, Pierleoni C, Esler K
Laboratoire de Physique Théorique des Liquides, UMR 7600 du CNRS, Université Pierre et Marie Curie, Boîte 121, 4 Place Jussieu, F-75252 Paris, France.
Phys Rev E Stat Nonlin Soft Matter Phys. 2003 Oct;68(4 Pt 2):046707. doi: 10.1103/PhysRevE.68.046707. Epub 2003 Oct 20.
We justify and evaluate backflow three-body wave functions for a two-component system of electrons and protons. Based on the generalized Feynman-Kacs formula, many-body perturbation theory, and band structure calculations, we analyze the use and the analytical form of the backflow function from different points of view. The resulting wave functions are used in variational and diffusion Monte Carlo calculations of the electron gas and of solid and liquid metallic hydrogen. For the electron gas, the purely analytic backflow and three-body form gives lower energies than those of previous calculations. For bcc hydrogen, analytical and optimized backflow-three-body wave functions lead to energies nearly as low as those from using local density approximation orbitals in the trial wave function. However, compared to wave functions constructed from density functional solutions, backflow wave functions have the advantage of only few parameters to estimate, the ability to include easily and accurately electron-electron correlations, and that they can be directly generalized from the crystal to a disordered liquid of protons.
我们对电子和质子的双组分系统的回流三体波函数进行了论证和评估。基于广义费曼 - 卡茨公式、多体微扰理论和能带结构计算，我们从不同角度分析了回流函数的用途和解析形式。所得波函数用于电子气以及固态和液态金属氢的变分和扩散蒙特卡罗计算。对于电子气，纯解析的回流和三体形式给出的能量比先前计算的更低。对于体心立方氢，解析且优化的回流 - 三体波函数导致的能量几乎与在试探波函数中使用局域密度近似轨道时的能量一样低。然而，与由密度泛函解构建的波函数相比，回流波函数具有只需估计很少参数、能够轻松且准确地包含电子 - 电子关联以及可以直接从晶体推广到无序质子液体的优点。
