Transcorrelated method: Another possible way towards electronic structure calculation of solids

Abstract

A new computational scheem is introduced for calculating total energy and electronic structure of solids from first principles. The method is based on the transcorrelated (TC) method originally proposed by S. F. Boys and N. C. Handy about 40 years ago for atoms and molecules. In the TC method, one-electron orbitais in a Slater-Jastrow-type many-body wave funtion are fully optimized by solving a mean-field wave equation self-consistently. It is shown that the Hubbard model and also first-principles Hamiltonian can be treated accurately with this simple and tractable method.