An inhomogeneous and anisotropic Jastrow function for non-uniform many-electron systems

Quantum Monte Carlo simulations of interacting electrons in solids often us e Slater-Jastrow trial wave functions. The Jastrow function takes into acco unt correlations between pairs of electrons. In simulations of solids, it i s common to use a Jastrow function which is both homogeneous and isotropic. The use of a homogeneous and isotropic Jastrow factor is questionable in a pplications to systems with strong density inhomogeneities, such as surface s and multilayers. By generalizing the original derivation of the RPA Jastr ow factor for the homogeneous electron gas (HEG) [Proc. Phys. Soc. 77 (1961 ) 1182; 80 (1962) 1091] to inhomogeneous systems we derive a scheme for gen erating inhomogeneous and anisotropic Jastrow factors for use in non-unifor m systems, from the non-interacting static structure factor and density of the system. We discuss aspects of our scheme and illustrate it with a first application to an inhomogeneous electron gas. (C) 2001 Elsevier Science B. V. All rights reserved.