Examination of numerical accuracy on fragment-DFT calculations with integral values of total electron density functions

Autor:	Yasuyo Shimodo, Kenji Morihashi, Tatsuya Nakano
Rok vydání:	2006
Předmět:	Electron density Biological substances Fragment (logic) Chemistry Ab initio Molecule Probability density function Electron Physical and Theoretical Chemistry Condensed Matter Physics Biochemistry Fragment molecular orbital Computational physics
Zdroj:	Journal of Molecular Structure: THEOCHEM. 770:163-168
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2006.05.056
Popis:	Fragment molecular orbital (FMO) method gives a powerful tool to investigate electronic structures for biological substances, and ABINIT-MP program has been developed to implement ab initio FMO calculations effectively. We introduced DFT code into ABINIT-MP and applied fragment-DFT (F-DFT) calculations to model polypeptides. The total accuracy of numerical integrations employed in those calculations was examined by the total numbers of electrons in the molecules. It is shown that the numerical integral of the total density function under the fragment approximation works as an indicator for the numerically total accuracy on the F-DFT implementation.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f9827ce3d358b20ac5e0026c797e2c73 https://doi.org/10.1016/j.theochem.2006.05.056 Zobrazit plný text záznamu Full Text from ScienceDirect