A wavelet-based adaptive method for determining eigenstates of electronic systems
Publication Name: Theoretical Chemistry Accounts
Publication Date: 2010-03-01
Volume: 125
Issue: 3-6
Page Range: 471-479
Description:
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 Schrödinger equation using only lower resolution results. © Springer-Verlag 2009.
Open Access: Yes