Higher Derivative Muffin Tin Orbitals (HDMTO) and Higher Derivative Koringa Khon and Rostoker (HDKKR) methods

Abstract: In this work we introduce a Linearized version of the Koringa Khon and Rostoker method (LKKR) and show it to be equivalent to the Linearized Muffin Tin Orbitals method (LMTO). We then present higher derivative versions of both methods, e.g. HDKKR and HDMTO and show them to be partially distinct (not equivalent). In particular HDKKR basis set does not have an equivalent ground state for the Khon Sham (KS) Hamiltonian as the HDKKR basis set and has greater variational power than the HDMTO one. Because the KS method, for Density Functional Theory (DFT), is variational HDKKR will give better ground state energies than HDMTO. However HDKKR is much harder to work with then HDMTO requiring much greater computer resources so HDMTO can often be preferred.