Multiresolution Quantum Chemistry in Multiwavelet Bases

A multiresolution solver is presented for all-electron Hartree-Fock and Kohn-Sham equations for general polyatomic molecules. The distinguishing features of our numerical solver are that the basis error is eliminated within a user-specified precision, the computational cost of applying operators scales linearly with the number of parameters in a correct physical sense, and the equations are solved in an integral equation formalism where the better precondition for partial differential equations are obtained. The talk will present fundamental aspects on our multiresolution approach using multiwavelet bases, and some illustrative applications to Hartree-Fock and Kohn-Sham methods and geometric gradient calculations as well as linear response calculations for excited states.