Transcorrelated method:solid-state calculation based on theJastrow-Slater ansatz

摘要

Electronic structure calculations for condensed matters are usually performed withinthe framework of density functional theory (DFT).This is because it often providesreasonable accuracy with relatively low computational cost.However,because it is knownthat simple approximations in DFT cannot describe electron correlation effects sufficiently,many researchers have studied to develop new exchange correlation functionals.As analternative way,it has also paid much attention to apply many-body wave-function methodsto solid-state calculation.For example,the second-order Moller-Plesset perturbation theoryand the coupled-cluster theory have been successfully applied to solid-state calculations.However,because of its expensive computational cost,target systems of these methods havebeen limited to very small ones.