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

@article{citeulike:6028454, abstract = {Abstract\ \ 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 Schr\"{o}dinger equation using only lower resolution results.}, author = {Nagy, Szilvia and Pipek, J\'{a}nos}, citeulike-article-id = {6028454}, citeulike-linkout-0 = {http://dx.doi.org/10.1007/s00214-009-0653-6}, citeulike-linkout-1 = {http://www.springerlink.com/content/m674tg33217m1rl2}, doi = {10.1007/s00214-009-0653-6}, journal = {Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)}, keywords = {ab-initio, wavelet}, posted-at = {2009-10-28 19:56:42}, priority = {2}, title = {A wavelet-based adaptive method for determining eigenstates of electronic systems}, url = {http://dx.doi.org/10.1007/s00214-009-0653-6} }

TY - JOUR ID - citeulike:6028454 L3 - citeulike-article-id:6028454 N2 - Abstract  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. JF - Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) TI - A wavelet-based adaptive method for determining eigenstates of electronic systems KW - ab-initio KW - wavelet AU - Nagy, Szilvia AU - Pipek, János UR - http://dx.doi.org/10.1007/s00214-009-0653-6 ER -