A wavelet-based adaptive method for determining eigenstates of electronic systems

摘要

The possibilities for reducing the necessary computation power in wavelet-based electronic structure calculations are studied. The expansion of the expectation values of energy operators, the integrals of basis functions are mostly system-independent, consequently it is not necessary to compute them in each calculations. Fixed building blocks, such as a parameterized expansion of the nuclear and electron-electron cusp can reduce the amount of necessary calculation. An algorithm for local expansion refinement is also given. It is possible to determine the significant expansion coefficients of a high resolution level without solving the Schrodinger equation using only lower resolution results.