López Ríos P, Ma A, Drummond N D, Towler M D, Needs R J
Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J.J. Thomson Avenue, Cambridge CB3 0HE, UK.
Phys Rev E Stat Nonlin Soft Matter Phys. 2006 Dec;74(6 Pt 2):066701. doi: 10.1103/PhysRevE.74.066701. Epub 2006 Dec 19.
An inhomogeneous backflow transformation for many-particle wave functions is presented and applied to electrons in atoms, molecules, and solids. We report variational and diffusion quantum Monte Carlo (VMC and DMC) energies for various systems and study the computational cost of using backflow wave functions. We find that inhomogeneous backflow transformations can provide a substantial increase in the amount of correlation energy retrieved within VMC and DMC calculations. The backflow transformations significantly improve the wave functions and their nodal surfaces.
提出了一种用于多粒子波函数的非均匀回流变换，并将其应用于原子、分子和固体中的电子。我们报告了各种系统的变分和扩散量子蒙特卡罗（VMC和DMC）能量，并研究了使用回流波函数的计算成本。我们发现，非均匀回流变换可以显著增加在VMC和DMC计算中检索到的相关能量的量。回流变换显著改善了波函数及其节点表面。
