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

DOI: 10.1007/s00214-009-0653-6

Authors - 2